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

C18H22F2N4O2 — CID 139300131

IUPACethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-10-15(21-14-4-7-18(19,20)8-5-14)22-16(11-13)24-9-6-12(2)23-24/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeyMSIDNVBUMZEFRH-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.74
Rot. Bonds5

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

ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate (PubChem CID 139300131) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
PubChem CID139300131
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nameethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-10-15(21-14-4-7-18(19,20)8-5-14)22-16(11-13)24-9-6-12(2)23-24/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeyMSIDNVBUMZEFRH-UHFFFAOYSA-N
XLogP3.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate (CID 139300131) is ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate is CCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1.
What is the InChIKey of ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate?
The InChIKey is MSIDNVBUMZEFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-10-15(21-14-4-7-18(19,20)8-5-14)22-16(11-13)24-9-6-12(2)23-24/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate?
ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 139300131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).