5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H21F6N5O3 — CID 24809711

IUPAC5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H21F6N5O3/c1-2-33(21(36)18-16(25)4-3-5-17(18)26)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(24)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)
InChIKeyPEUFWNJXEBOKMU-UHFFFAOYSA-N
MW529.44 g/mol
LogP3.06
Rot. Bonds8

About 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 24809711) has the molecular formula C23H21F6N5O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID24809711
Molecular FormulaC23H21F6N5O3
Molecular Weight529.44 g/mol
Exact Mass529.15
IUPAC Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C23H21F6N5O3/c1-2-33(21(36)18-16(25)4-3-5-17(18)26)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(24)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)
InChIKeyPEUFWNJXEBOKMU-UHFFFAOYSA-N
XLogP3.06
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377190
5-amino-N-[2-[[ethyl-(2-fluoro-6-methylsulfonylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570143
5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377191
5-amino-N-[(2S)-2-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809819
5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809847
5-amino-N-[(2R)-2-[[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809879
5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770
N-[3-[[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-hydroxy-2-methylpropyl]-6-chloro-3-fluoro-N-methylpyridine-2-carboxamide
CID 59187233
5-amino-N-[(2S)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 15605456
5-amino-N-[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 59786601
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 87617756
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 119627135

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 24809711) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F.
What is the InChIKey of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is PEUFWNJXEBOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O3/c1-2-33(21(36)18-16(25)4-3-5-17(18)26)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(24)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35).
What are the key properties of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 529.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24809711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).