methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate

C18H22F3N5O2 — CID 118961699

IUPACmethyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cnn(C2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C18H22F3N5O2/c1-12-15(24-16-9-22-6-3-14(16)17(27)28-2)10-23-26(12)13-4-7-25(8-5-13)11-18(19,20)21/h3,6,9-10,13,24H,4-5,7-8,11H2,1-2H3
InChIKeyGJVDNBBCOAKPKG-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.32
Rot. Bonds5

About methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate

methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate (PubChem CID 118961699) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
PubChem CID118961699
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Namemethyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Nc1cnn(C2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C18H22F3N5O2/c1-12-15(24-16-9-22-6-3-14(16)17(27)28-2)10-23-26(12)13-4-7-25(8-5-13)11-18(19,20)21/h3,6,9-10,13,24H,4-5,7-8,11H2,1-2H3
InChIKeyGJVDNBBCOAKPKG-UHFFFAOYSA-N
XLogP3.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate (CID 118961699) is methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate is COC(=O)c1ccncc1Nc1cnn(C2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate?
The InChIKey is GJVDNBBCOAKPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-12-15(24-16-9-22-6-3-14(16)17(27)28-2)10-23-26(12)13-4-7-25(8-5-13)11-18(19,20)21/h3,6,9-10,13,24H,4-5,7-8,11H2,1-2H3.
What are the key properties of methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate?
methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 118961699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).