5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide

C22H18ClF2N5O2 — CID 168751234

IUPAC5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N[C@H]3CCc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C22H18ClF2N5O2/c1-11-3-5-14(16(25)7-11)18-15(23)10-26-19(29-18)21(31)28-17-6-4-12-8-13(24)9-27-20(12)30(2)22(17)32/h3,5,7-10,17H,4,6H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyCHRRCVHIEIRKCS-KRWDZBQOSA-N
MW457.87 g/mol
LogP3.49
Rot. Bonds3

About 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide

5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 168751234) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
PubChem CID168751234
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N[C@H]3CCc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C22H18ClF2N5O2/c1-11-3-5-14(16(25)7-11)18-15(23)10-26-19(29-18)21(31)28-17-6-4-12-8-13(24)9-27-20(12)30(2)22(17)32/h3,5,7-10,17H,4,6H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyCHRRCVHIEIRKCS-KRWDZBQOSA-N
XLogP3.49
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842721
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
CID 156843117
5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842717
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156843131
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide
CID 156843082
5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842624
5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
CID 156842586
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-phenylpyrimidine-2-carboxamide
CID 156842619
5-chloro-4-(2,3-difluorophenyl)-N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
CID 156843109
N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156842931
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)pyrimidine-2-carboxamide
CID 156843048

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide (CID 168751234) is 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide is Cc1ccc(-c2nc(C(=O)N[C@H]3CCc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1.
What is the InChIKey of 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is CHRRCVHIEIRKCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-11-3-5-14(16(25)7-11)18-15(23)10-26-19(29-18)21(31)28-17-6-4-12-8-13(24)9-27-20(12)30(2)22(17)32/h3,5,7-10,17H,4,6H2,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 168751234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).