methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

C28H21F4N7O2 — CID 177368050

IUPACmethyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C28H21F4N7O2/c1-38-14-34-37-26(38)21-9-18(29)5-6-19(21)16-7-23(15-3-4-15)36-25(8-16)39-13-17(11-35-39)20-10-24(27(40)41-2)33-12-22(20)28(30,31)32/h5-15H,3-4H2,1-2H3
InChIKeyHYSJECCMAAVABQ-UHFFFAOYSA-N
MW563.52 g/mol
LogP5.61
Rot. Bonds6

About methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 177368050) has the molecular formula C28H21F4N7O2 and a molecular weight of 563.52 g/mol. Its IUPAC name is methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID177368050
Molecular FormulaC28H21F4N7O2
Molecular Weight563.52 g/mol
Exact Mass563.17
IUPAC Namemethyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C28H21F4N7O2/c1-38-14-34-37-26(38)21-9-18(29)5-6-19(21)16-7-23(15-3-4-15)36-25(8-16)39-13-17(11-35-39)20-10-24(27(40)41-2)33-12-22(20)28(30,31)32/h5-15H,3-4H2,1-2H3
InChIKeyHYSJECCMAAVABQ-UHFFFAOYSA-N
XLogP5.61
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-2-carboxylate
CID 44330577
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
3-Cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742549
ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 159800038
Methyl 1-(4,6-dimethylpyrimidin-2-yl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 9167706
Ethyl 1-(4-fluorophenyl)-3-methyl-6-pyridin-3-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3416576
10-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916088
Methyl 10-cyclopropyl-8-(trifluoromethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-YL)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916122
Methyl 10-cyclopropyl-2-(4-methylphenyl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916124
Methyl 10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-YL)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916141
10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (CID 177368050) is methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)c(C(F)(F)F)cn1.
What is the InChIKey of methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is HYSJECCMAAVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O2/c1-38-14-34-37-26(38)21-9-18(29)5-6-19(21)16-7-23(15-3-4-15)36-25(8-16)39-13-17(11-35-39)20-10-24(27(40)41-2)33-12-22(20)28(30,31)32/h5-15H,3-4H2,1-2H3.
What are the key properties of methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 563.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 177368050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).