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

C21H17F6N5O3 — CID 44570223

IUPAC5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)NCC(O)(CNC(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H17F6N5O3/c22-11-4-6-12(7-5-11)32-17(28)13(8-31-32)18(33)29-9-20(35,21(25,26)27)10-30-19(34)16-14(23)2-1-3-15(16)24/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34)
InChIKeyPJQIOELKQZILCS-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.33
Rot. Bonds7

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

5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 44570223) has the molecular formula C21H17F6N5O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID44570223
Molecular FormulaC21H17F6N5O3
Molecular Weight501.39 g/mol
Exact Mass501.12
IUPAC Name5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)NCC(O)(CNC(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H17F6N5O3/c22-11-4-6-12(7-5-11)32-17(28)13(8-31-32)18(33)29-9-20(35,21(25,26)27)10-30-19(34)16-14(23)2-1-3-15(16)24/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34)
InChIKeyPJQIOELKQZILCS-UHFFFAOYSA-N
XLogP2.33
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

SR-318
CID 139030333
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 11508284
1-(4-fluorophenyl)-4-({3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}carbonyl)-1H-pyrazol-5-amine
CID 11531595
(5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(phenyl)methanone
CID 11565393
5-Amino-4-[3-(2-aminoethyl)benzoyl]-1-(4-fluorophenyl)pyrazole
CID 11566683
1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11567867
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methyl-butyl)phenyl]methanone
CID 11660643
4-benzoyl-1-(2-fluorophenyl)-1H-pyrazol-5-amine
CID 11673569
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone
CID 11675748
4-benzoyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 11716060

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 44570223) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]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)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is Nc1c(C(=O)NCC(O)(CNC(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1.
What is the InChIKey of 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is PJQIOELKQZILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O3/c22-11-4-6-12(7-5-11)32-17(28)13(8-31-32)18(33)29-9-20(35,21(25,26)27)10-30-19(34)16-14(23)2-1-3-15(16)24/h1-8,35H,9-10,28H2,(H,29,33)(H,30,34).
What are the key properties of 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[[(2,6-difluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44570223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).