1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide

C24H25N9O2 — CID 58124229

IUPAC1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H25N9O2/c1-24(2,3)21(23(35)26-13-19-28-31-32-29-19)27-22(34)20-17-6-4-5-7-18(17)33(30-20)14-16-10-8-15(12-25)9-11-16/h4-11,21H,13-14H2,1-3H3,(H,26,35)(H,27,34)(H,28,29,31,32)/t21-/m1/s1
InChIKeyAPPFXFJYRLOMHD-OAQYLSRUSA-N
MW471.53 g/mol
LogP1.93
Rot. Bonds7

About 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide

1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide (PubChem CID 58124229) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide
PubChem CID58124229
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H25N9O2/c1-24(2,3)21(23(35)26-13-19-28-31-32-29-19)27-22(34)20-17-6-4-5-7-18(17)33(30-20)14-16-10-8-15(12-25)9-11-16/h4-11,21H,13-14H2,1-3H3,(H,26,35)(H,27,34)(H,28,29,31,32)/t21-/m1/s1
InChIKeyAPPFXFJYRLOMHD-OAQYLSRUSA-N
XLogP1.93
TPSA154.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide (CID 58124229) is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1nn[nH]n1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide?
The InChIKey is APPFXFJYRLOMHD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-24(2,3)21(23(35)26-13-19-28-31-32-29-19)27-22(34)20-17-6-4-5-7-18(17)33(30-20)14-16-10-8-15(12-25)9-11-16/h4-11,21H,13-14H2,1-3H3,(H,26,35)(H,27,34)(H,28,29,31,32)/t21-/m1/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide?
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).