methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate

C17H19F2N3O2S — CID 139300370

IUPACmethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)c1
InChIInChI=1S/C17H19F2N3O2S/c1-10-9-25-15(20-10)13-7-11(16(23)24-2)8-14(22-13)21-12-3-5-17(18,19)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,21,22)
InChIKeyUREORSNNGSIUJH-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.29
Rot. Bonds4

About methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate

methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate (PubChem CID 139300370) has the molecular formula C17H19F2N3O2S and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate
PubChem CID139300370
Molecular FormulaC17H19F2N3O2S
Molecular Weight367.42 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)c1
InChIInChI=1S/C17H19F2N3O2S/c1-10-9-25-15(20-10)13-7-11(16(23)24-2)8-14(22-13)21-12-3-5-17(18,19)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,21,22)
InChIKeyUREORSNNGSIUJH-UHFFFAOYSA-N
XLogP4.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate (CID 139300370) is methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate is COC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)c1.
What is the InChIKey of methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate?
The InChIKey is UREORSNNGSIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2S/c1-10-9-25-15(20-10)13-7-11(16(23)24-2)8-14(22-13)21-12-3-5-17(18,19)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate?
methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-difluorocyclohexyl)amino]-6-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxylate is sourced from PubChem (CID 139300370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).