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

C24H21ClFN5O3S — CID 130299938

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

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299938) has the molecular formula C24H21ClFN5O3S and a molecular weight of 513.98 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 130299938
• Molecular Formula: C24H21ClFN5O3S
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.10
• IUPAC Name: 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N[C@@H](Cc2cccs2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C24H21ClFN5O3S/c25-17-8-3-5-14(21(17)26)12-28-24(34)18(11-15-6-4-10-35-15)29-20(32)13-31-19-9-2-1-7-16(19)22(30-31)23(27)33/h1-10,18H,11-13H2,(H2,27,33)(H,28,34)(H,29,32)/t18-/m0/s1
• InChIKey: IZWCOOALCNWOIN-SFHVURJKSA-N
• XLogP: 3.03
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299938) is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-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-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N[C@@H](Cc2cccs2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12.

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

The InChIKey is IZWCOOALCNWOIN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21ClFN5O3S/c25-17-8-3-5-14(21(17)26)12-28-24(34)18(11-15-6-4-10-35-15)29-20(32)13-31-19-9-2-1-7-16(19)22(30-31)23(27)33/h1-10,18H,11-13H2,(H2,27,33)(H,28,34)(H,29,32)/t18-/m0/s1.

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

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 513.98 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).