5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C27H20F6N4O2 — CID 148973118

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)cn2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H20F6N4O2/c28-19-7-15(8-20(29)11-19)6-17(9-21(38)14-37-13-18(12-36-37)27(31,32)33)25-22(2-1-5-35-25)16-3-4-24(30)23(10-16)26(34)39/h1-5,7-8,10-13,17H,6,9,14H2,(H2,34,39)/t17-/m1/s1
InChIKeyPUGTXJWMJSZRFQ-QGZVFWFLSA-N
MW546.47 g/mol
LogP5.47
Rot. Bonds9

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 148973118) has the molecular formula C27H20F6N4O2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID148973118
Molecular FormulaC27H20F6N4O2
Molecular Weight546.47 g/mol
Exact Mass546.15
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)cn2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H20F6N4O2/c28-19-7-15(8-20(29)11-19)6-17(9-21(38)14-37-13-18(12-36-37)27(31,32)33)25-22(2-1-5-35-25)16-3-4-24(30)23(10-16)26(34)39/h1-5,7-8,10-13,17H,6,9,14H2,(H2,34,39)/t17-/m1/s1
InChIKeyPUGTXJWMJSZRFQ-QGZVFWFLSA-N
XLogP5.47
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Safimaltib
CID 134609793
1-(2,4-difluorophenyl)-4-{[3-(pyridin-4-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 9864447
1-(2,4-difluorophenyl)-4-{[3-(pyridin-3-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11689340
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
Csf1R-IN-1
CID 137333440
N-(4-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 52942123
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(3-pyridinylmethylene)benzohydrazide
CID 6874623
N-Pyridin-4-yl-4-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-benzamide
CID 17748340
1-(4-Fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138012
1-(6-fluoropyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138868
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
CID 66720146

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 148973118) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)cn2)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is PUGTXJWMJSZRFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H20F6N4O2/c28-19-7-15(8-20(29)11-19)6-17(9-21(38)14-37-13-18(12-36-37)27(31,32)33)25-22(2-1-5-35-25)16-3-4-24(30)23(10-16)26(34)39/h1-5,7-8,10-13,17H,6,9,14H2,(H2,34,39)/t17-/m1/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 546.47 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 148973118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).