N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C33H30Cl2FN7O5 — CID 167338036

About N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 167338036) has the molecular formula C33H30Cl2FN7O5 and a molecular weight of 694.55 g/mol. Its IUPAC name is N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 167338036
• Molecular Formula: C33H30Cl2FN7O5
• Molecular Weight: 694.55 g/mol
• Exact Mass: 693.17
• IUPAC Name: N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1nc(-c2ccc(F)c(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1[C@@H](N1CC3(CCC(=O)N3)C1)CC2
• InChI: InChI=1S/C33H30Cl2FN7O5/c1-41-31(46)28(40-42(2)32(41)47)29(45)37-20-6-4-5-18(26(20)34)25-19(36)9-8-17(27(25)35)21-13-16-7-10-22(24(16)30(38-21)48-3)43-14-33(15-43)12-11-23(44)39-33/h4-6,8-9,13,22H,7,10-12,14-15H2,1-3H3,(H,37,45)(H,39,44)/t22-/m0/s1
• InChIKey: TXYVBWALZPDUHQ-QFIPXVFZSA-N
• XLogP: 3.87
• TPSA: 140.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 167338036) is N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1nc(-c2ccc(F)c(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1[C@@H](N1CC3(CCC(=O)N3)C1)CC2.

What is the InChIKey of N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is TXYVBWALZPDUHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H30Cl2FN7O5/c1-41-31(46)28(40-42(2)32(41)47)29(45)37-20-6-4-5-18(26(20)34)25-19(36)9-8-17(27(25)35)21-13-16-7-10-22(24(16)30(38-21)48-3)43-14-33(15-43)12-11-23(44)39-33/h4-6,8-9,13,22H,7,10-12,14-15H2,1-3H3,(H,37,45)(H,39,44)/t22-/m0/s1.

What are the key properties of N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 694.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-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]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167338036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).