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

C27H29ClN6O2 — CID 129052160

IUPAC5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
SMILESCC(=O)N1CCCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)C1
InChIInChI=1S/C27H29ClN6O2/c1-17(35)33-9-3-5-19(15-33)13-30-23-11-21(12-24-26(23)27(29)32-31-24)20-7-8-25(36)34(16-20)14-18-4-2-6-22(28)10-18/h2,4,6-8,10-12,16,19,30H,3,5,9,13-15H2,1H3,(H3,29,31,32)
InChIKeyZCUWCVGQXKUYGI-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.35
Rot. Bonds6

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

5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one (PubChem CID 129052160) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
PubChem CID129052160
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
SMILESCC(=O)N1CCCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)C1
InChIInChI=1S/C27H29ClN6O2/c1-17(35)33-9-3-5-19(15-33)13-30-23-11-21(12-24-26(23)27(29)32-31-24)20-7-8-25(36)34(16-20)14-18-4-2-6-22(28)10-18/h2,4,6-8,10-12,16,19,30H,3,5,9,13-15H2,1H3,(H3,29,31,32)
InChIKeyZCUWCVGQXKUYGI-UHFFFAOYSA-N
XLogP4.35
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one (CID 129052160) is 5-[4-[(1-acetylpiperidin-3-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-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one is CC(=O)N1CCCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)C1.
What is the InChIKey of 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?
The InChIKey is ZCUWCVGQXKUYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-17(35)33-9-3-5-19(15-33)13-30-23-11-21(12-24-26(23)27(29)32-31-24)20-7-8-25(36)34(16-20)14-18-4-2-6-22(28)10-18/h2,4,6-8,10-12,16,19,30H,3,5,9,13-15H2,1H3,(H3,29,31,32).
What are the key properties of 5-[4-[(1-acetylpiperidin-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one?
5-[4-[(1-acetylpiperidin-3-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-3-yl)methylamino]-3-amino-1H-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 129052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).