2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane

C41H43F9N6O4 — CID 158795089

IUPAC2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane
SMILESC.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.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
InChIInChI=1S/C30H26F6N4O2.C10H13F3N2O2.CH4/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;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);4H,5H2,1-3H3,(H,16,17);1H4/t19-;;/m1../s1
InChIKeyISTNIWBSVIJGKL-JQDLGSOUSA-N
MW854.81 g/mol
LogP9.51
Rot. Bonds12

About 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane

2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane (PubChem CID 158795089) has the molecular formula C41H43F9N6O4 and a molecular weight of 854.81 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane
PubChem CID158795089
Molecular FormulaC41H43F9N6O4
Molecular Weight854.81 g/mol
Exact Mass854.32
IUPAC Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane
SMILESC.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.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
InChIInChI=1S/C30H26F6N4O2.C10H13F3N2O2.CH4/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;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);4H,5H2,1-3H3,(H,16,17);1H4/t19-;;/m1../s1
InChIKeyISTNIWBSVIJGKL-JQDLGSOUSA-N
XLogP9.51
TPSA145.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.81
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane with MolForge

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Related Compounds

3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
CID 117074746
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
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
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
1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-5-propan-2-ylpyrazole-3-carboxamide
CID 71187064
1-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-5-propan-2-ylpyrazole-3-carboxamide
CID 71187066
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
5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204581
N-cyclopropyl-3-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-ethyl-4-propyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78035777

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane?
The IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane (CID 158795089) is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane.
What is the SMILES notation for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane?
The canonical SMILES for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane is C.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.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.
What is the InChIKey of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane?
The InChIKey is ISTNIWBSVIJGKL-JQDLGSOUSA-N. The full InChI is InChI=1S/C30H26F6N4O2.C10H13F3N2O2.CH4/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;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;/h3-7,9-10,12-14,16,19H,8,11,15H2,1-2H3,(H2,37,42);4H,5H2,1-3H3,(H,16,17);1H4/t19-;;/m1../s1.
What are the key properties of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane?
2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane has a molecular weight of 854.81 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-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;methane is sourced from PubChem (CID 158795089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).