5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one

C27H29ClN6O2 — CID 129066432

About 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one

5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one (PubChem CID 129066432) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
• PubChem CID: 129066432
• Molecular Formula: C27H29ClN6O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
• SMILES: CC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
• InChI: InChI=1S/C27H29ClN6O2/c1-17(35)33-9-7-18(8-10-33)14-30-23-12-21(13-24-26(23)27(29)32-31-24)20-5-6-25(36)34(16-20)15-19-3-2-4-22(28)11-19/h2-6,11-13,16,18,30H,7-10,14-15H2,1H3,(H3,29,31,32)
• InChIKey: KVMZDBZVXUKZOT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?

The IUPAC name of 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one (CID 129066432) is 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one.

What is the SMILES notation for 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?

The canonical SMILES for 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one is CC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1.

What is the InChIKey of 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?

The InChIKey is KVMZDBZVXUKZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-17(35)33-9-7-18(8-10-33)14-30-23-12-21(13-24-26(23)27(29)32-31-24)20-5-6-25(36)34(16-20)15-19-3-2-4-22(28)11-19/h2-6,11-13,16,18,30H,7-10,14-15H2,1H3,(H3,29,31,32).

What are the key properties of 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?

5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one has a molecular weight of 505.02 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 129066432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).