5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide

C25H19F2N5O4S — CID 134497260

IUPAC5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide
SMILESCc1nc2ccc(C#N)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cc(-c3ccc(F)c(S(N)(=O)=O)c3)cc21
InChIInChI=1S/C25H19F2N5O4S/c1-13-21(31-11-15(10-28)3-6-23(31)30-13)12-32-20-8-17(7-19(27)24(20)36-14(2)25(32)33)16-4-5-18(26)22(9-16)37(29,34)35/h3-9,11,14H,12H2,1-2H3,(H2,29,34,35)/t14-/m1/s1
InChIKeyPSSXFBOQTAIVRF-CQSZACIVSA-N
MW523.52 g/mol
LogP3.42
Rot. Bonds4

About 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide

5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide (PubChem CID 134497260) has the molecular formula C25H19F2N5O4S and a molecular weight of 523.52 g/mol. Its IUPAC name is 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide
PubChem CID134497260
Molecular FormulaC25H19F2N5O4S
Molecular Weight523.52 g/mol
Exact Mass523.11
IUPAC Name5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide
SMILESCc1nc2ccc(C#N)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cc(-c3ccc(F)c(S(N)(=O)=O)c3)cc21
InChIInChI=1S/C25H19F2N5O4S/c1-13-21(31-11-15(10-28)3-6-23(31)30-13)12-32-20-8-17(7-19(27)24(20)36-14(2)25(32)33)16-4-5-18(26)22(9-16)37(29,34)35/h3-9,11,14H,12H2,1-2H3,(H2,29,34,35)/t14-/m1/s1
InChIKeyPSSXFBOQTAIVRF-CQSZACIVSA-N
XLogP3.42
TPSA130.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide (CID 134497260) is 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide is Cc1nc2ccc(C#N)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cc(-c3ccc(F)c(S(N)(=O)=O)c3)cc21.
What is the InChIKey of 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide?
The InChIKey is PSSXFBOQTAIVRF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19F2N5O4S/c1-13-21(31-11-15(10-28)3-6-23(31)30-13)12-32-20-8-17(7-19(27)24(20)36-14(2)25(32)33)16-4-5-18(26)22(9-16)37(29,34)35/h3-9,11,14H,12H2,1-2H3,(H2,29,34,35)/t14-/m1/s1.
What are the key properties of 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide?
5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide has a molecular weight of 523.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 134497260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).