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Ubrogepant (Standard)

CAT: 0607-BA5263-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5263-10Size:10 mg
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CAS Number
1374248-77-7
Molecular Formula
C29H26F3N5O3
Molecular Weight
549.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Ubrogepant

Ubrogepant is an oral CGRP (Calcitonin Gene-Related Peptide Receptor ) antagonist used in the acute treatment of migraine with or without aura.

CAS Number1374248-77-7
PubChem CID68748835
IUPAC Name(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
Molecular FormulaC29H26F3N5O3
Molecular Weight549.5
XLogP3.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity1000
SMILES
C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6
InChI
InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1
InChIKey
DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Chemical Structure
2D Structure
2D structure of Ubrogepant
CAS: 1374248-77-7
CID: 68748835
Formula: C29H26F3N5O3
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass549.19877419
Monoisotopic Mass549.19877419
Topological Polar Surface Area104 Ų
Heavy Atom Count40
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-12366-01Ubrogepant
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A21670-5Ubrogepant 5mg
A21670-1Ubrogepant 1mg
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