methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C25H29F3N4O2S — CID 176669929

IUPACmethyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C25H29F3N4O2S/c1-15(2)11-19-13-22(31-32(19)18-8-6-17(7-9-18)25(26,27)28)30-23-20(24(33)34-3)12-16(14-29-23)21-5-4-10-35-21/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3,(H,29,30,31)
InChIKeySTYSEHYBSGQAMP-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.03
Rot. Bonds7

About methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 176669929) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID176669929
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Namemethyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(C2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C25H29F3N4O2S/c1-15(2)11-19-13-22(31-32(19)18-8-6-17(7-9-18)25(26,27)28)30-23-20(24(33)34-3)12-16(14-29-23)21-5-4-10-35-21/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3,(H,29,30,31)
InChIKeySTYSEHYBSGQAMP-UHFFFAOYSA-N
XLogP7.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 176669929) is methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cccs2)cnc1Nc1cc(CC(C)C)n(C2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is STYSEHYBSGQAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-15(2)11-19-13-22(31-32(19)18-8-6-17(7-9-18)25(26,27)28)30-23-20(24(33)34-3)12-16(14-29-23)21-5-4-10-35-21/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 506.59 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylpropyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 176669929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).