7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide

C25H30F2N4O3 — CID 143855922

IUPAC7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
SMILESCc1ccc2c(C(=O)NC(C(=O)NCCCO)C(C)(C)C)nn(Cc3ccc(F)cc3)c2c1F
InChIInChI=1S/C25H30F2N4O3/c1-15-6-11-18-20(23(33)29-22(25(2,3)4)24(34)28-12-5-13-32)30-31(21(18)19(15)27)14-16-7-9-17(26)10-8-16/h6-11,22,32H,5,12-14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyLYSWFYVCZNCOPL-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.31
Rot. Bonds8

About 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide

7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide (PubChem CID 143855922) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
PubChem CID143855922
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
SMILESCc1ccc2c(C(=O)NC(C(=O)NCCCO)C(C)(C)C)nn(Cc3ccc(F)cc3)c2c1F
InChIInChI=1S/C25H30F2N4O3/c1-15-6-11-18-20(23(33)29-22(25(2,3)4)24(34)28-12-5-13-32)30-31(21(18)19(15)27)14-16-7-9-17(26)10-8-16/h6-11,22,32H,5,12-14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyLYSWFYVCZNCOPL-UHFFFAOYSA-N
XLogP3.31
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide?
The IUPAC name of 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide (CID 143855922) is 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide.
What is the SMILES notation for 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide?
The canonical SMILES for 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide is Cc1ccc2c(C(=O)NC(C(=O)NCCCO)C(C)(C)C)nn(Cc3ccc(F)cc3)c2c1F.
What is the InChIKey of 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide?
The InChIKey is LYSWFYVCZNCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-15-6-11-18-20(23(33)29-22(25(2,3)4)24(34)28-12-5-13-32)30-31(21(18)19(15)27)14-16-7-9-17(26)10-8-16/h6-11,22,32H,5,12-14H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide?
7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide is sourced from PubChem (CID 143855922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).