N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C27H27F4N5O2 — CID 129248526

IUPACN-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C3CCCCC3)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C27H27F4N5O2/c1-38-22-12-11-19(28)13-20(22)26(37)34-15-16-7-9-17(10-8-16)23-21(14-32)25(33)36(35-23)24(27(29,30)31)18-5-3-2-4-6-18/h7-13,18,24H,2-6,15,33H2,1H3,(H,34,37)
InChIKeyUAKWEDBFKVILKS-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.77
Rot. Bonds7

About N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 129248526) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID129248526
Molecular FormulaC27H27F4N5O2
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC NameN-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C3CCCCC3)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C27H27F4N5O2/c1-38-22-12-11-19(28)13-20(22)26(37)34-15-16-7-9-17(10-8-16)23-21(14-32)25(33)36(35-23)24(27(29,30)31)18-5-3-2-4-6-18/h7-13,18,24H,2-6,15,33H2,1H3,(H,34,37)
InChIKeyUAKWEDBFKVILKS-UHFFFAOYSA-N
XLogP5.77
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide 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

5-amino-1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248424
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358593
N-[[4-[5-amino-4-cyano-1-[(3R)-oxan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358646
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 162572457
N-[[4-[5-amino-4-cyano-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358715
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
CID 166129848
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 175785038
N-[[4-[5-amino-4-cyano-1-(oxan-3-yl)pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358692

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 129248526) is N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C3CCCCC3)C(F)(F)F)c(N)c2C#N)cc1.
What is the InChIKey of N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is UAKWEDBFKVILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-38-22-12-11-19(28)13-20(22)26(37)34-15-16-7-9-17(10-8-16)23-21(14-32)25(33)36(35-23)24(27(29,30)31)18-5-3-2-4-6-18/h7-13,18,24H,2-6,15,33H2,1H3,(H,34,37).
What are the key properties of N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 529.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 129248526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).