2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C39H38F8N6O4 — CID 157060825

IUPAC2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)c1cc(C(F)F)nn1CC(=O)O
InChIInChI=1S/C30H26F6N4O2.C9H12F2N2O2/c1-16(2)26-14-27(30(34,35)36)39-40(26)15-22(41)11-19(8-17-9-20(31)13-21(32)10-17)28-23(4-3-7-38-28)18-5-6-25(33)24(12-18)29(37)42;1-5(2)7-3-6(9(10)11)12-13(7)4-8(14)15/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);3,5,9H,4H2,1-2H3,(H,14,15)/t19-;/m1./s1
InChIKeyABHUFUBRWXGUNZ-FSRHSHDFSA-N
MW806.76 g/mol
LogP8.62
Rot. Bonds14

About 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 157060825) has the molecular formula C39H38F8N6O4 and a molecular weight of 806.76 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID157060825
Molecular FormulaC39H38F8N6O4
Molecular Weight806.76 g/mol
Exact Mass806.28
IUPAC Name2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)c1cc(C(F)F)nn1CC(=O)O
InChIInChI=1S/C30H26F6N4O2.C9H12F2N2O2/c1-16(2)26-14-27(30(34,35)36)39-40(26)15-22(41)11-19(8-17-9-20(31)13-21(32)10-17)28-23(4-3-7-38-28)18-5-6-25(33)24(12-18)29(37)42;1-5(2)7-3-6(9(10)11)12-13(7)4-8(14)15/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);3,5,9H,4H2,1-2H3,(H,14,15)/t19-;/m1./s1
InChIKeyABHUFUBRWXGUNZ-FSRHSHDFSA-N
XLogP8.62
TPSA145.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.76
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

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1-[3-(4-Fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-methyl-3-phenylpropan-1-one
CID 21992376
3-[5-(4-Fluorophenyl)-2-methyl-4-pyridin-4-ylpyrazol-3-yl]-1-phenylpropan-1-one
CID 21992384
2,5-dimethyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 58921234
1-(1,5-Dimethylpyrazol-3-yl)-2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethanone
CID 67106459
3-[3-[3-[3-(Dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 69361101
(S)-3-(2-(2-(3,5-difluorophenyl)-1-(2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamido)ethyl)pyridin-3-yl)benzamide
CID 71186781
3-[2-[2-(3,5-Difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186783
1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide
CID 71186786
1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide
CID 71186787
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 157060825) is 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)c1cc(C(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is ABHUFUBRWXGUNZ-FSRHSHDFSA-N. The full InChI is InChI=1S/C30H26F6N4O2.C9H12F2N2O2/c1-16(2)26-14-27(30(34,35)36)39-40(26)15-22(41)11-19(8-17-9-20(31)13-21(32)10-17)28-23(4-3-7-38-28)18-5-6-25(33)24(12-18)29(37)42;1-5(2)7-3-6(9(10)11)12-13(7)4-8(14)15/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);3,5,9H,4H2,1-2H3,(H,14,15)/t19-;/m1./s1.
What are the key properties of 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 806.76 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 157060825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).