N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide

C30H33ClFN7O4 — CID 166957703

About N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide (PubChem CID 166957703) has the molecular formula C30H33ClFN7O4 and a molecular weight of 610.09 g/mol. Its IUPAC name is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide
• PubChem CID: 166957703
• Molecular Formula: C30H33ClFN7O4
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.23
• IUPAC Name: N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide
• SMILES: O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12
• InChI: InChI=1S/C30H33ClFN7O4/c31-24-3-1-2-19(29(24)32)15-33-27(41)16-38(22-7-8-22)28(42)17-39-26-9-4-20(14-23(26)25(18-40)35-39)34-30(43)37-12-10-36(11-13-37)21-5-6-21/h1-4,9,14,18,21-22H,5-8,10-13,15-17H2,(H,33,41)(H,34,43)
• InChIKey: VFGHSYPJXWAMRC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide (CID 166957703) is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide is O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12.

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

The InChIKey is VFGHSYPJXWAMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O4/c31-24-3-1-2-19(29(24)32)15-33-27(41)16-38(22-7-8-22)28(42)17-39-26-9-4-20(14-23(26)25(18-40)35-39)34-30(43)37-12-10-36(11-13-37)21-5-6-21/h1-4,9,14,18,21-22H,5-8,10-13,15-17H2,(H,33,41)(H,34,43).

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

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide has a molecular weight of 610.09 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide is sourced from PubChem (CID 166957703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).