2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate

C33H31F3N6O6 — CID 161006126

IUPAC2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23)
InChIKeyTWNGNNAKHMJWGL-UHFFFAOYSA-N
MW664.64 g/mol
LogP5.94
Rot. Bonds10

About 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate

2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 161006126) has the molecular formula C33H31F3N6O6 and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
PubChem CID161006126
Molecular FormulaC33H31F3N6O6
Molecular Weight664.64 g/mol
Exact Mass664.23
IUPAC Name2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23)
InChIKeyTWNGNNAKHMJWGL-UHFFFAOYSA-N
XLogP5.94
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-(5-((4-Chlorobenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid
CID 90204862
2-[5-[(4-Fluorophenyl)methoxy]-4-(2-hydroxyethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205053
2-(5-(benzyloxy)-1H-pyrazol-1-yl)isonicotinic acid
CID 86725535
2-[5-[(4-Cyanophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725568
2-(4-[2-(Dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205353
2-(5-{[4-(trifluoromethyl)benzyl]oxy}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
CID 90204812
2-(5-((4-Methoxybenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid
CID 90204861
2-[5-[(4-Fluorophenyl)methoxy]-4-methylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 90204893
2-{5-[(4-bromobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204921
2-{5-[(4-cyclopropylbenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204958
2-{5-[(2-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204997
2-{5-[(4-chloro-2-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90205153

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (CID 161006126) is 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The InChIKey is TWNGNNAKHMJWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23).
What are the key properties of 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 664.64 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 161006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).