N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C29H24ClFN4O5 — CID 167338445

About N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 167338445) has the molecular formula C29H24ClFN4O5 and a molecular weight of 562.99 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 167338445
• Molecular Formula: C29H24ClFN4O5
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc2c1C(=O)C(F)C2
• InChI: InChI=1S/C29H24ClFN4O5/c1-14-16(7-6-10-21(14)32-26(37)19-13-34(2)29(39)35(3)28(19)38)17-8-5-9-18(24(17)30)22-12-15-11-20(31)25(36)23(15)27(33-22)40-4/h5-10,12-13,20H,11H2,1-4H3,(H,32,37)
• InChIKey: FFHWACUVJJZDEL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 167338445) is N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc2c1C(=O)C(F)C2.

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

The InChIKey is FFHWACUVJJZDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O5/c1-14-16(7-6-10-21(14)32-26(37)19-13-34(2)29(39)35(3)28(19)38)17-8-5-9-18(24(17)30)22-12-15-11-20(31)25(36)23(15)27(33-22)40-4/h5-10,12-13,20H,11H2,1-4H3,(H,32,37).

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

N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 562.99 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-(6-fluoro-1-methoxy-7-oxo-5,6-dihydrocyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 167338445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).