1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C26H23ClFN5O3 — CID 130299670

About 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299670) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 130299670
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C26H23ClFN5O3/c27-19-11-6-9-17(23(19)28)14-30-26(36)20(13-16-7-2-1-3-8-16)31-22(34)15-33-21-12-5-4-10-18(21)24(32-33)25(29)35/h1-12,20H,13-15H2,(H2,29,35)(H,30,36)(H,31,34)/t20-/m0/s1
• InChIKey: JPMBHHRFMWHNKG-FQEVSTJZSA-N
• XLogP: 2.97
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299670) is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12.

What is the InChIKey of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is JPMBHHRFMWHNKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c27-19-11-6-9-17(23(19)28)14-30-26(36)20(13-16-7-2-1-3-8-16)31-22(34)15-33-21-12-5-4-10-18(21)24(32-33)25(29)35/h1-12,20H,13-15H2,(H2,29,35)(H,30,36)(H,31,34)/t20-/m0/s1.

What are the key properties of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).