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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Related Compounds

6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 146423188
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 3-[3-(difluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylate
CID 156823396
4-[[2-chloro-5-[3-(difluoromethyl)pyrazol-1-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425812
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxylate
CID 118206094
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
6-chloro-4-(cyclopropylamino)-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 176871377

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).