ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate

C18H21ClF2N4O2 — CID 146423212

IUPACethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C18H21ClF2N4O2/c1-2-27-18(26)13-10-22-16(19)9-15(13)23-11-3-5-12(6-4-11)25-8-7-14(24-25)17(20)21/h7-12,17H,2-6H2,1H3,(H,22,23)
InChIKeyQGDRGARGTJANIB-UHFFFAOYSA-N
MW398.84 g/mol
LogP4.64
Rot. Bonds6

About ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate (PubChem CID 146423212) has the molecular formula C18H21ClF2N4O2 and a molecular weight of 398.84 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate
PubChem CID146423212
Molecular FormulaC18H21ClF2N4O2
Molecular Weight398.84 g/mol
Exact Mass398.13
IUPAC Nameethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C18H21ClF2N4O2/c1-2-27-18(26)13-10-22-16(19)9-15(13)23-11-3-5-12(6-4-11)25-8-7-14(24-25)17(20)21/h7-12,17H,2-6H2,1H3,(H,22,23)
InChIKeyQGDRGARGTJANIB-UHFFFAOYSA-N
XLogP4.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate (CID 146423212) is ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC1CCC(n2ccc(C(F)F)n2)CC1.
What is the InChIKey of ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate?
The InChIKey is QGDRGARGTJANIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O2/c1-2-27-18(26)13-10-22-16(19)9-15(13)23-11-3-5-12(6-4-11)25-8-7-14(24-25)17(20)21/h7-12,17H,2-6H2,1H3,(H,22,23).
What are the key properties of ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate has a molecular weight of 398.84 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 146423212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).