N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C35H33ClF2N6O5 — CID 167338631

About N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 167338631) has the molecular formula C35H33ClF2N6O5 and a molecular weight of 691.14 g/mol. Its IUPAC name is N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 167338631
• Molecular Formula: C35H33ClF2N6O5
• Molecular Weight: 691.14 g/mol
• Exact Mass: 690.22
• IUPAC Name: N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc2c1[C@@H](N1CC3(CCC(=O)N3)C1)CC2
• InChI: InChI=1S/C35H33ClF2N6O5/c1-17-23(39-31(46)20-14-42(2)34(48)43(3)33(20)47)9-8-21(37)27(17)29-22(38)7-6-19(30(29)36)24-13-18-5-10-25(28(18)32(40-24)49-4)44-15-35(16-44)12-11-26(45)41-35/h6-9,13-14,25H,5,10-12,15-16H2,1-4H3,(H,39,46)(H,41,45)/t25-/m0/s1
• InChIKey: OACCPACCKCQCDF-VWLOTQADSA-N
• XLogP: 4.27
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.14
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 167338631) is N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc2c1[C@@H](N1CC3(CCC(=O)N3)C1)CC2.

What is the InChIKey of N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is OACCPACCKCQCDF-VWLOTQADSA-N. The full InChI is InChI=1S/C35H33ClF2N6O5/c1-17-23(39-31(46)20-14-42(2)34(48)43(3)33(20)47)9-8-21(37)27(17)29-22(38)7-6-19(30(29)36)24-13-18-5-10-25(28(18)32(40-24)49-4)44-15-35(16-44)12-11-26(45)41-35/h6-9,13-14,25H,5,10-12,15-16H2,1-4H3,(H,39,46)(H,41,45)/t25-/m0/s1.

What are the key properties of N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 691.14 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 167338631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).