N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide

C29H32ClFN6O4 — CID 134192251

About N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide (PubChem CID 134192251) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide
• PubChem CID: 134192251
• Molecular Formula: C29H32ClFN6O4
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)C3CCNCC3)cc12
• InChI: InChI=1S/C29H32ClFN6O4/c1-17(38)28-22-13-20(34-29(41)18-9-11-32-12-10-18)5-8-24(22)37(35-28)16-26(40)36(21-6-7-21)15-25(39)33-14-19-3-2-4-23(30)27(19)31/h2-5,8,13,18,21,32H,6-7,9-12,14-16H2,1H3,(H,33,39)(H,34,41)
• InChIKey: RLZJLIHLOZWKDL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide?

The IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide (CID 134192251) is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)C3CCNCC3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide?

The InChIKey is RLZJLIHLOZWKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4/c1-17(38)28-22-13-20(34-29(41)18-9-11-32-12-10-18)5-8-24(22)37(35-28)16-26(40)36(21-6-7-21)15-25(39)33-14-19-3-2-4-23(30)27(19)31/h2-5,8,13,18,21,32H,6-7,9-12,14-16H2,1H3,(H,33,39)(H,34,41).

What are the key properties of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide?

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide has a molecular weight of 583.06 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134192251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).