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

C21H17BrF5N5O3 — CID 24809847

IUPAC5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)NC[C@](O)(CNC(=O)c2c(F)cccc2Br)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H17BrF5N5O3/c22-14-2-1-3-15(24)16(14)19(34)30-10-20(35,21(25,26)27)9-29-18(33)13-8-31-32(17(13)28)12-6-4-11(23)5-7-12/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyFVCBWLLKSKXYKF-FQEVSTJZSA-N
MW562.29 g/mol
LogP2.95
Rot. Bonds7

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

5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 24809847) has the molecular formula C21H17BrF5N5O3 and a molecular weight of 562.29 g/mol. Its IUPAC name is 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID24809847
Molecular FormulaC21H17BrF5N5O3
Molecular Weight562.29 g/mol
Exact Mass561.04
IUPAC Name5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)NC[C@](O)(CNC(=O)c2c(F)cccc2Br)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H17BrF5N5O3/c22-14-2-1-3-15(24)16(14)19(34)30-10-20(35,21(25,26)27)9-29-18(33)13-8-31-32(17(13)28)12-6-4-11(23)5-7-12/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyFVCBWLLKSKXYKF-FQEVSTJZSA-N
XLogP2.95
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.29
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809711
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-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770
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-[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-(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-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 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) is 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)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-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is Nc1c(C(=O)NC[C@](O)(CNC(=O)c2c(F)cccc2Br)C(F)(F)F)cnn1-c1ccc(F)cc1.
What is the InChIKey of 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is FVCBWLLKSKXYKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17BrF5N5O3/c22-14-2-1-3-15(24)16(14)19(34)30-10-20(35,21(25,26)27)9-29-18(33)13-8-31-32(17(13)28)12-6-4-11(23)5-7-12/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34)/t20-/m0/s1.
What are the key properties of 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 562.29 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24809847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).