5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

C55H50F9N9O4 — CID 159377003

IUPAC5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESC.CC(=O)Cn1ccc(C(F)(F)F)n1.Cc1ccn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H23F3N4O2.C20H16F3N3O.C7H7F3N2O.CH4/c1-16-6-8-34(33-16)15-22(35)12-19(9-17-10-20(28)14-21(29)11-17)26-23(3-2-7-32-26)18-4-5-25(30)24(13-18)27(31)36;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-5(13)4-12-3-2-6(11-12)7(8,9)10;/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);2-3H,4H2,1H3;1H4/t19-;18-;;/m10../s1
InChIKeyLKLGRAGUCQBVRQ-NWIFYQJPSA-N
MW1072.05 g/mol
LogP10.39
Rot. Bonds16

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (PubChem CID 159377003) has the molecular formula C55H50F9N9O4 and a molecular weight of 1072.05 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
PubChem CID159377003
Molecular FormulaC55H50F9N9O4
Molecular Weight1072.05 g/mol
Exact Mass1071.38
IUPAC Name5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESC.CC(=O)Cn1ccc(C(F)(F)F)n1.Cc1ccn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H23F3N4O2.C20H16F3N3O.C7H7F3N2O.CH4/c1-16-6-8-34(33-16)15-22(35)12-19(9-17-10-20(28)14-21(29)11-17)26-23(3-2-7-32-26)18-4-5-25(30)24(13-18)27(31)36;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-5(13)4-12-3-2-6(11-12)7(8,9)10;/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);2-3H,4H2,1H3;1H4/t19-;18-;;/m10../s1
InChIKeyLKLGRAGUCQBVRQ-NWIFYQJPSA-N
XLogP10.39
TPSA207.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.05
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one with MolForge

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Related Compounds

6-(4-(4-(1H-pyrazol-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-fluorobenzyl)piperidin-4-yl)nicotinamide
CID 66710817
N-(5-(1-aminoethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411443
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-isobutyramido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356184
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[5-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411455
(S)-N-((5-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-2-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 118411501
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-(3-methylbutanamido)-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665507
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-propionamido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665945
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 150954847
US20230286943, Example 17
CID 162362401
US20230286943, Example 108
CID 166872017

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one (CID 159377003) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is C.CC(=O)Cn1ccc(C(F)(F)F)n1.Cc1ccn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The InChIKey is LKLGRAGUCQBVRQ-NWIFYQJPSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C20H16F3N3O.C7H7F3N2O.CH4/c1-16-6-8-34(33-16)15-22(35)12-19(9-17-10-20(28)14-21(29)11-17)26-23(3-2-7-32-26)18-4-5-25(30)24(13-18)27(31)36;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-5(13)4-12-3-2-6(11-12)7(8,9)10;/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);2-3H,4H2,1H3;1H4/t19-;18-;;/m10../s1.
What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one has a molecular weight of 1072.05 g/mol, XLogP of 10.39, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methylpyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 159377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).