N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide

C23H20F6N4O2 — CID 164968126

IUPACN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide
SMILESCC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1c(F)cc(CNC(=O)c2cc(F)ccc2C)cc1F
InChIInChI=1S/C23H20F6N4O2/c1-10-4-5-14(24)8-15(10)22(35)31-9-13-6-16(25)21(17(26)7-13)33-20(12(3)34)18(30)19(32-33)11(2)23(27,28)29/h4-8,11H,9,30H2,1-3H3,(H,31,35)
InChIKeyKLOVDWVPZATBOM-UHFFFAOYSA-N
MW498.43 g/mol
LogP4.98
Rot. Bonds6

About N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide

N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide (PubChem CID 164968126) has the molecular formula C23H20F6N4O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide
PubChem CID164968126
Molecular FormulaC23H20F6N4O2
Molecular Weight498.43 g/mol
Exact Mass498.15
IUPAC NameN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide
SMILESCC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1c(F)cc(CNC(=O)c2cc(F)ccc2C)cc1F
InChIInChI=1S/C23H20F6N4O2/c1-10-4-5-14(24)8-15(10)22(35)31-9-13-6-16(25)21(17(26)7-13)33-20(12(3)34)18(30)19(32-33)11(2)23(27,28)29/h4-8,11H,9,30H2,1-3H3,(H,31,35)
InChIKeyKLOVDWVPZATBOM-UHFFFAOYSA-N
XLogP4.98
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 165104174
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxylic acid;methane
CID 165004214
4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
CID 164993057
4-amino-1-[2-ethoxy-6-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 164784326
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164960405
N-[[4-(5-acetyl-4-amino-3-morpholin-4-ylpyrazol-1-yl)phenyl]methyl]-5-fluoro-2-methylbenzamide;1-[4-amino-1-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpyrazol-5-yl]ethanone;1-[1-[4-(aminomethyl)phenyl]-4-methyl-3-morpholin-4-ylpyrazol-5-yl]ethanone
CID 165075810
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 107233293
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 165036856
5-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)-2-methylbenzamide
CID 66179284
N-(1-amino-4,4-dimethylpentan-3-yl)-5-fluoro-2-methylbenzamide
CID 106357210
N-[2-(4-aminophenyl)ethyl]-5-fluoro-2-methylbenzamide
CID 63048750
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(4-hydroxycyclohexyl)pyrazole-5-carboxamide;methane
CID 164992271

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide (CID 164968126) is N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide is CC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1c(F)cc(CNC(=O)c2cc(F)ccc2C)cc1F.
What is the InChIKey of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide?
The InChIKey is KLOVDWVPZATBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O2/c1-10-4-5-14(24)8-15(10)22(35)31-9-13-6-16(25)21(17(26)7-13)33-20(12(3)34)18(30)19(32-33)11(2)23(27,28)29/h4-8,11H,9,30H2,1-3H3,(H,31,35).
What are the key properties of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide?
N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide has a molecular weight of 498.43 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 164968126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).