3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide

C36H37N7O2 — CID 54584705

About 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide

3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide (PubChem CID 54584705) has the molecular formula C36H37N7O2 and a molecular weight of 599.74 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide
• PubChem CID: 54584705
• Molecular Formula: C36H37N7O2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.30
• IUPAC Name: 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide
• SMILES: Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(-c5cncnc5)cc4)CCNC3)cc21
• InChI: InChI=1S/C36H37N7O2/c1-43-31-19-26(12-15-29(31)32(25-7-3-2-4-8-25)33(43)30-9-5-6-17-40-30)34(44)42-36(16-18-37-22-36)35(45)41-28-13-10-24(11-14-28)27-20-38-23-39-21-27/h5-6,9-15,17,19-21,23,25,37H,2-4,7-8,16,18,22H2,1H3,(H,41,45)(H,42,44)/t36-/m0/s1
• InChIKey: FTWZBLGJBOTITA-BHVANESWSA-N
• XLogP: 5.85
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide?

The IUPAC name of 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide (CID 54584705) is 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide.

What is the SMILES notation for 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide?

The canonical SMILES for 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(-c5cncnc5)cc4)CCNC3)cc21.

What is the InChIKey of 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide?

The InChIKey is FTWZBLGJBOTITA-BHVANESWSA-N. The full InChI is InChI=1S/C36H37N7O2/c1-43-31-19-26(12-15-29(31)32(25-7-3-2-4-8-25)33(43)30-9-5-6-17-40-30)34(44)42-36(16-18-37-22-36)35(45)41-28-13-10-24(11-14-28)27-20-38-23-39-21-27/h5-6,9-15,17,19-21,23,25,37H,2-4,7-8,16,18,22H2,1H3,(H,41,45)(H,42,44)/t36-/m0/s1.

What are the key properties of 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide?

3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide has a molecular weight of 599.74 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-methyl-2-pyridin-2-yl-N-[(3S)-3-[(4-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-3-yl]indole-6-carboxamide is sourced from PubChem (CID 54584705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).