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CAT: 0127-BUP05483-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05483-03Size:25 mg

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CAS Number

2254434-33-6

Purity

=98%

Smiles

N#CC1=C(OC=2C=3C=CC=CC3OC(=O)C2C1C4=CC=C(C=C4)C=5C=NC(F)=C(C5)C)N

Chemical Information

2-Amino-4-(4-(6-fluoro-5-methylpyridin-3-yl)phenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

CAS Number	2254434-33-6
PubChem CID	142491885
IUPAC Name	2-amino-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
Molecular Formula	C25H16FN3O3
Molecular Weight	425.4
XLogP	4.4
Topological Polar Surface Area	98.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	32
Formal Charge	0
Complexity	882

SMILES

CC1=CC(=CN=C1F)C2=CC=C(C=C2)C3C(=C(OC4=C3C(=O)OC5=CC=CC=C54)N)C#N

InChI

InChI=1S/C25H16FN3O3/c1-13-10-16(12-29-23(13)26)14-6-8-15(9-7-14)20-18(11-27)24(28)32-22-17-4-2-3-5-19(17)31-25(30)21(20)22/h2-10,12,20H,28H2,1H3

InChIKey

QYTOMCGQPLOOOC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2254434-33-6

CID: 142491885

Formula: C25H16FN3O3

MW: 425.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	425.4
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	425.11756954
Monoisotopic Mass	425.11756954
Topological Polar Surface Area	98.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	882
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes