1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide

C27H29N5O3 — CID 58124254

IUPAC1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)N[C@H]1CCC(=O)C1
InChIInChI=1S/C27H29N5O3/c1-27(2,3)24(26(35)29-19-12-13-20(33)14-19)30-25(34)23-21-6-4-5-7-22(21)32(31-23)16-18-10-8-17(15-28)9-11-18/h4-11,19,24H,12-14,16H2,1-3H3,(H,29,35)(H,30,34)/t19-,24+/m0/s1
InChIKeyAAQUFISRZWKQKN-YADARESESA-N
MW471.56 g/mol
LogP3.34
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide

1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide (PubChem CID 58124254) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide
PubChem CID58124254
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)N[C@H]1CCC(=O)C1
InChIInChI=1S/C27H29N5O3/c1-27(2,3)24(26(35)29-19-12-13-20(33)14-19)30-25(34)23-21-6-4-5-7-22(21)32(31-23)16-18-10-8-17(15-28)9-11-18/h4-11,19,24H,12-14,16H2,1-3H3,(H,29,35)(H,30,34)/t19-,24+/m0/s1
InChIKeyAAQUFISRZWKQKN-YADARESESA-N
XLogP3.34
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide (CID 58124254) is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)N[C@H]1CCC(=O)C1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide?
The InChIKey is AAQUFISRZWKQKN-YADARESESA-N. The full InChI is InChI=1S/C27H29N5O3/c1-27(2,3)24(26(35)29-19-12-13-20(33)14-19)30-25(34)23-21-6-4-5-7-22(21)32(31-23)16-18-10-8-17(15-28)9-11-18/h4-11,19,24H,12-14,16H2,1-3H3,(H,29,35)(H,30,34)/t19-,24+/m0/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide?
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).