N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide

C30H28ClFN4O3 — CID 177340467

About N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide

N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide (PubChem CID 177340467) has the molecular formula C30H28ClFN4O3 and a molecular weight of 547.03 g/mol. Its IUPAC name is N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide
• PubChem CID: 177340467
• Molecular Formula: C30H28ClFN4O3
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide
• SMILES: C=C1N(C)C=C(C(=O)Nc2cccc(-c3c(F)ccc(-c4cc5c(c(OC)n4)CCC5)c3Cl)c2C)C(=O)N1C
• InChI: InChI=1S/C30H28ClFN4O3/c1-16-19(9-7-11-24(16)33-28(37)22-15-35(3)17(2)36(4)30(22)38)26-23(32)13-12-21(27(26)31)25-14-18-8-6-10-20(18)29(34-25)39-5/h7,9,11-15H,2,6,8,10H2,1,3-5H3,(H,33,37)
• InChIKey: BOKUMWXZDGRNNN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide (CID 177340467) is N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide is C=C1N(C)C=C(C(=O)Nc2cccc(-c3c(F)ccc(-c4cc5c(c(OC)n4)CCC5)c3Cl)c2C)C(=O)N1C.

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

The InChIKey is BOKUMWXZDGRNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O3/c1-16-19(9-7-11-24(16)33-28(37)22-15-35(3)17(2)36(4)30(22)38)26-23(32)13-12-21(27(26)31)25-14-18-8-6-10-20(18)29(34-25)39-5/h7,9,11-15H,2,6,8,10H2,1,3-5H3,(H,33,37).

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

N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide has a molecular weight of 547.03 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-6-fluoro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 177340467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).