methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate

C21H23F5N4O3 — CID 166528486

IUPACmethyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCC(F)(F)CC2)c1C
InChIInChI=1S/C21H23F5N4O3/c1-11-14(6-9-27-16(11)19(32)33-3)28-18(31)17-15(21(24,25)26)12(2)29-30(17)10-13-4-7-20(22,23)8-5-13/h6,9,13H,4-5,7-8,10H2,1-3H3,(H,27,28,31)
InChIKeySTWVWCDUARNZBI-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.78
Rot. Bonds5

About methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate

methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate (PubChem CID 166528486) has the molecular formula C21H23F5N4O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate
PubChem CID166528486
Molecular FormulaC21H23F5N4O3
Molecular Weight474.43 g/mol
Exact Mass474.17
IUPAC Namemethyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCC(F)(F)CC2)c1C
InChIInChI=1S/C21H23F5N4O3/c1-11-14(6-9-27-16(11)19(32)33-3)28-18(31)17-15(21(24,25)26)12(2)29-30(17)10-13-4-7-20(22,23)8-5-13/h6,9,13H,4-5,7-8,10H2,1-3H3,(H,27,28,31)
InChIKeySTWVWCDUARNZBI-UHFFFAOYSA-N
XLogP4.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate (CID 166528486) is methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate is COC(=O)c1nccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCC(F)(F)CC2)c1C.
What is the InChIKey of methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The InChIKey is STWVWCDUARNZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O3/c1-11-14(6-9-27-16(11)19(32)33-3)28-18(31)17-15(21(24,25)26)12(2)29-30(17)10-13-4-7-20(22,23)8-5-13/h6,9,13H,4-5,7-8,10H2,1-3H3,(H,27,28,31).
What are the key properties of methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate?
methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate has a molecular weight of 474.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 166528486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).