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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C53H44F9N9O5 — CID 159638179

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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccn(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.O=C(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F3N4O2.C20H16F3N3O.C6H5F3N2O2/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;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);1-2H,3H2,(H,12,13)/t19-;18-;/m10./s1
InChIKeyMPZUJAXHCVLNCQ-CNTSHDHWSA-N
MW1057.97 g/mol
LogP9.25
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid

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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 159638179) has the molecular formula C53H44F9N9O5 and a molecular weight of 1057.97 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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID159638179
Molecular FormulaC53H44F9N9O5
Molecular Weight1057.97 g/mol
Exact Mass1057.33
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccn(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.O=C(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F3N4O2.C20H16F3N3O.C6H5F3N2O2/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;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);1-2H,3H2,(H,12,13)/t19-;18-;/m10./s1
InChIKeyMPZUJAXHCVLNCQ-CNTSHDHWSA-N
XLogP9.25
TPSA227.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.97
LogP ≤ 59.25
H-Bond Donors ≤ 54
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186833
5-[2-[2-(3,5-Difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186834
(S)-5-(2-(1-(2-(3-(difluoromethyl)-7-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamido)-2-(3,5-difluorophenyl)ethyl)pyridin-3-yl)-2-fluorobenzamide
CID 71186935
5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186937
(S)-5-(2-(1-(2-(5-(difluoromethyl)-3-phenyl-1H-pyrazol-1-yl)acetamido)-2-(3,5-difluorophenyl)ethyl)pyridin-3-yl)-2-fluorobenzamide
CID 71186947
5-[2-[1-[[2-[5-(Difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186948
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187041
N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187042
(S)-3-(2-(2-(3,5-difluorophenyl)-1-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamido)ethyl)pyridin-3-yl)-N-(2-(dimethylamino)ethyl)benzamide
CID 71187136
3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71187137
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]pyridin-3-yl]benzamide
CID 71204414
N-cyclopropyl-3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]pyridin-3-yl]benzamide
CID 71204500

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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 159638179) 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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid is 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.O=C(O)Cn1ccc(C(F)(F)F)n1.
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is MPZUJAXHCVLNCQ-CNTSHDHWSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C20H16F3N3O.C6H5F3N2O2/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;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h2-8,10-11,13-14,19H,9,12,15H2,1H3,(H2,31,36);1-7,9-10,18H,8,24H2,(H2,25,27);1-2H,3H2,(H,12,13)/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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 1057.97 g/mol, XLogP of 9.25, 16 rotatable bonds, 4 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;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 159638179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).