5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

C33H38N6O3 — CID 145020875

About 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (PubChem CID 145020875) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• PubChem CID: 145020875
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(C5CCN(C6CC(CO)C6)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C33H38N6O3/c1-34-33(42)39-16-12-26-19-27(7-8-30(26)39)37(2)28-9-13-35-31(20-28)36-32(41)25-5-3-23(4-6-25)24-10-14-38(15-11-24)29-17-22(18-29)21-40/h3-9,12-13,16,19-20,22,24,29,40H,10-11,14-15,17-18,21H2,1-2H3,(H,34,42)(H,35,36,41)
• InChIKey: AGJGSPITZXPJJK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The IUPAC name of 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (CID 145020875) is 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

What is the SMILES notation for 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The canonical SMILES for 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(C5CCN(C6CC(CO)C6)CC5)cc4)c3)ccc21.

What is the InChIKey of 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The InChIKey is AGJGSPITZXPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-34-33(42)39-16-12-26-19-27(7-8-30(26)39)37(2)28-9-13-35-31(20-28)36-32(41)25-5-3-23(4-6-25)24-10-14-38(15-11-24)29-17-22(18-29)21-40/h3-9,12-13,16,19-20,22,24,29,40H,10-11,14-15,17-18,21H2,1-2H3,(H,34,42)(H,35,36,41).

What are the key properties of 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).