1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C25H28F2N4O2 — CID 70969162

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)C1
InChIInChI=1S/C25H28F2N4O2/c1-25(2,3)22(24(33)30-13-12-18(27)15-30)28-23(32)21-19-6-4-5-7-20(19)31(29-21)14-16-8-10-17(26)11-9-16/h4-11,18,22H,12-15H2,1-3H3,(H,28,32)
InChIKeyLQFLLWACZBJRJY-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.94
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969162) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969162
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)C1
InChIInChI=1S/C25H28F2N4O2/c1-25(2,3)22(24(33)30-13-12-18(27)15-30)28-23(32)21-19-6-4-5-7-20(19)31(29-21)14-16-8-10-17(26)11-9-16/h4-11,18,22H,12-15H2,1-3H3,(H,28,32)
InChIKeyLQFLLWACZBJRJY-UHFFFAOYSA-N
XLogP3.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969162) is 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is LQFLLWACZBJRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-25(2,3)22(24(33)30-13-12-18(27)15-30)28-23(32)21-19-6-4-5-7-20(19)31(29-21)14-16-8-10-17(26)11-9-16/h4-11,18,22H,12-15H2,1-3H3,(H,28,32).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).