5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide

C34H36FN7O3 — CID 174030028

About 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide

5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 174030028) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide
• PubChem CID: 174030028
• Molecular Formula: C34H36FN7O3
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.29
• IUPAC Name: 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide
• SMILES: COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(-c5cnc(C(N)=O)c(F)c5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H36FN7O3/c1-40-31-26(12-22(14-28(31)45-2)34(44)41-10-4-5-20(15-36)17-41)39-33(40)27-13-21-6-3-7-24(30(21)42(27)18-19-8-9-19)23-11-25(35)29(32(37)43)38-16-23/h3,6-7,11-14,16,19-20H,4-5,8-10,15,17-18,36H2,1-2H3,(H2,37,43)/t20-/m0/s1
• InChIKey: PPHHYSHJAQUHNI-FQEVSTJZSA-N
• XLogP: 4.72
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide?

The IUPAC name of 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide (CID 174030028) is 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide?

The canonical SMILES for 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide is COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(-c5cnc(C(N)=O)c(F)c5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide?

The InChIKey is PPHHYSHJAQUHNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-40-31-26(12-22(14-28(31)45-2)34(44)41-10-4-5-20(15-36)17-41)39-33(40)27-13-21-6-3-7-24(30(21)42(27)18-19-8-9-19)23-11-25(35)29(32(37)43)38-16-23/h3,6-7,11-14,16,19-20H,4-5,8-10,15,17-18,36H2,1-2H3,(H2,37,43)/t20-/m0/s1.

What are the key properties of 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide?

5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 174030028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).