S116836

CAT: 0607-BA3198-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3198-5Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1257628-57-1

Form

A solid

Molecular Formula

C27H21F3N6O

Molecular Weight

502.49

Shipping Conditions

Blue ice

Storage Conditions

4°C.

Chemical Information

3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

CAS Number	1257628-57-1
PubChem CID	51037409
IUPAC Name	3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
Molecular Formula	C27H21F3N6O
Molecular Weight	502.5
XLogP	4.9
Topological Polar Surface Area	84.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	37
Formal Charge	0
Complexity	859

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=CN=C3)C#CC4=CN=C(N=C4)NC5CC5

InChI

InChI=1S/C27H21F3N6O/c1-17-2-4-20(10-19(17)5-3-18-14-32-26(33-15-18)35-22-6-7-22)25(37)34-23-11-21(27(28,29)30)12-24(13-23)36-9-8-31-16-36/h2,4,8-16,22H,6-7H2,1H3,(H,34,37)(H,32,33,35)

InChIKey

DHNAWOULRSDMRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1257628-57-1

CID: 51037409

Formula: C27H21F3N6O

MW: 502.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	502.5
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	502.17289380
Monoisotopic Mass	502.17289380
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	859
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T24751-01	S116836

S116836

Chemical Information

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