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

C24H25ClFN5O4 — CID 166957639

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 166957639) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 166957639
• Molecular Formula: C24H25ClFN5O4
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@H]2CCCC2O)c2ccccc12
• InChI: InChI=1S/C24H25ClFN5O4/c25-16-7-3-5-14(22(16)26)11-28-20(33)12-30(18-9-4-10-19(18)32)21(34)13-31-17-8-2-1-6-15(17)23(29-31)24(27)35/h1-3,5-8,18-19,32H,4,9-13H2,(H2,27,35)(H,28,33)/t18-,19?/m0/s1
• InChIKey: HJSJOFSMZFKWQQ-OYKVQYDMSA-N
• XLogP: 1.99
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 166957639) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide.

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

The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@H]2CCCC2O)c2ccccc12.

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

The InChIKey is HJSJOFSMZFKWQQ-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c25-16-7-3-5-14(22(16)26)11-28-20(33)12-30(18-9-4-10-19(18)32)21(34)13-31-17-8-2-1-6-15(17)23(29-31)24(27)35/h1-3,5-8,18-19,32H,4,9-13H2,(H2,27,35)(H,28,33)/t18-,19?/m0/s1.

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 166957639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).