1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C26H31FN4O3 — CID 58124575

IUPAC1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C26H31FN4O3/c1-26(2,3)23(25(34)30-14-6-7-19(30)16-32)28-24(33)22-20-8-4-5-9-21(20)31(29-22)15-17-10-12-18(27)13-11-17/h4-5,8-13,19,23,32H,6-7,14-16H2,1-3H3,(H,28,33)/t19-,23-/m1/s1
InChIKeyRRMHWVFQKIJMRZ-AUSIDOKSSA-N
MW466.56 g/mol
LogP3.35
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 58124575) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID58124575
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C26H31FN4O3/c1-26(2,3)23(25(34)30-14-6-7-19(30)16-32)28-24(33)22-20-8-4-5-9-21(20)31(29-22)15-17-10-12-18(27)13-11-17/h4-5,8-13,19,23,32H,6-7,14-16H2,1-3H3,(H,28,33)/t19-,23-/m1/s1
InChIKeyRRMHWVFQKIJMRZ-AUSIDOKSSA-N
XLogP3.35
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 58124575) is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is RRMHWVFQKIJMRZ-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-26(2,3)23(25(34)30-14-6-7-19(30)16-32)28-24(33)22-20-8-4-5-9-21(20)31(29-22)15-17-10-12-18(27)13-11-17/h4-5,8-13,19,23,32H,6-7,14-16H2,1-3H3,(H,28,33)/t19-,23-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).