1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide

C26H28N6O3 — CID 70795497

IUPAC1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]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]1CNC(=O)C1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)23(25(35)29-18-12-21(33)28-14-18)30-24(34)22-19-6-4-5-7-20(19)32(31-22)15-17-10-8-16(13-27)9-11-17/h4-11,18,23H,12,14-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t18-,23-/m1/s1
InChIKeyWFIOKWUPKZLKKC-WZONZLPQSA-N
MW472.55 g/mol
LogP2.11
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide

1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide (PubChem CID 70795497) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide
PubChem CID70795497
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]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]1CNC(=O)C1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)23(25(35)29-18-12-21(33)28-14-18)30-24(34)22-19-6-4-5-7-20(19)32(31-22)15-17-10-8-16(13-27)9-11-17/h4-11,18,23H,12,14-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t18-,23-/m1/s1
InChIKeyWFIOKWUPKZLKKC-WZONZLPQSA-N
XLogP2.11
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.11
H-Bond Donors ≤ 53
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-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide (CID 70795497) is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]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-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]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]1CNC(=O)C1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide?
The InChIKey is WFIOKWUPKZLKKC-WZONZLPQSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)23(25(35)29-18-12-21(33)28-14-18)30-24(34)22-19-6-4-5-7-20(19)32(31-22)15-17-10-8-16(13-27)9-11-17/h4-11,18,23H,12,14-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t18-,23-/m1/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide?
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 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-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70795497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).