5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C24H25F4N5O3 — CID 177377191

IUPAC5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1C
InChIInChI=1S/C24H25F4N5O3/c1-3-32(22(35)18-7-5-4-6-15(18)2)14-23(36,24(26,27)28)13-30-21(34)19-12-31-33(20(19)29)17-10-8-16(25)9-11-17/h4-12,36H,3,13-14,29H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyGEUFGUHUDZTDDG-QHCPKHFHSA-N
MW507.49 g/mol
LogP3.09
Rot. Bonds8

About 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 177377191) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID177377191
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1C
InChIInChI=1S/C24H25F4N5O3/c1-3-32(22(35)18-7-5-4-6-15(18)2)14-23(36,24(26,27)28)13-30-21(34)19-12-31-33(20(19)29)17-10-8-16(25)9-11-17/h4-12,36H,3,13-14,29H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyGEUFGUHUDZTDDG-QHCPKHFHSA-N
XLogP3.09
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.09
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-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809711
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-[[(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-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770
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-[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 59786601
5-amino-N-[(2S)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 15605456
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
N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78865711
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-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 177377191) is 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1C.
What is the InChIKey of 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is GEUFGUHUDZTDDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-3-32(22(35)18-7-5-4-6-15(18)2)14-23(36,24(26,27)28)13-30-21(34)19-12-31-33(20(19)29)17-10-8-16(25)9-11-17/h4-12,36H,3,13-14,29H2,1-2H3,(H,30,34)/t23-/m0/s1.
What are the key properties of 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177377191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).