N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide

C29H31FN6O3 — CID 143931541

About N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide

N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide (PubChem CID 143931541) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide
• PubChem CID: 143931541
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide
• SMILES: CC[C@H](C)C(CNC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2CC1CN2C(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C29H31FN6O3/c1-3-16(2)20(13-31-27(37)24-11-17-7-6-8-21(30)25(17)32-24)28(38)35-14-19-12-18(35)15-36(19)29(39)26-33-22-9-4-5-10-23(22)34-26/h4-11,16,18-20,32H,3,12-15H2,1-2H3,(H,31,37)(H,33,34)/t16-,18?,19-,20?/m0/s1
• InChIKey: FVSAQWPJXWOJQA-VHBXLISGSA-N
• XLogP: 3.70
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide (CID 143931541) is N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide is CC[C@H](C)C(CNC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2CC1CN2C(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide?

The InChIKey is FVSAQWPJXWOJQA-VHBXLISGSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-3-16(2)20(13-31-27(37)24-11-17-7-6-8-21(30)25(17)32-24)28(38)35-14-19-12-18(35)15-36(19)29(39)26-33-22-9-4-5-10-23(22)34-26/h4-11,16,18-20,32H,3,12-15H2,1-2H3,(H,31,37)(H,33,34)/t16-,18?,19-,20?/m0/s1.

What are the key properties of N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide?

N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 143931541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).