1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one

C30H29F3N6O — CID 146989543

About 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one

1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 146989543) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one
• PubChem CID: 146989543
• Molecular Formula: C30H29F3N6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one
• SMILES: CC1=Cc2cc(-c3ccnc(-c4cn(C)c(=O)n4-c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc2C1
• InChI: InChI=1S/C30H29F3N6O/c1-19-12-21-14-22(17-35-25(21)13-19)20-6-7-34-26(15-20)28-18-37(3)29(40)39(28)23-4-5-27(24(16-23)30(31,32)33)38-10-8-36(2)9-11-38/h4-7,12,14-18H,8-11,13H2,1-3H3
• InChIKey: APXNFDSMCOBUTJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one?

The IUPAC name of 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one (CID 146989543) is 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one.

What is the SMILES notation for 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one?

The canonical SMILES for 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one is CC1=Cc2cc(-c3ccnc(-c4cn(C)c(=O)n4-c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc2C1.

What is the InChIKey of 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one?

The InChIKey is APXNFDSMCOBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-19-12-21-14-22(17-35-25(21)13-19)20-6-7-34-26(15-20)28-18-37(3)29(40)39(28)23-4-5-27(24(16-23)30(31,32)33)38-10-8-36(2)9-11-38/h4-7,12,14-18H,8-11,13H2,1-3H3.

What are the key properties of 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one?

1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 546.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 146989543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).