methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C22H23FN6O3 — CID 174543612

IUPACmethyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)n3ccc(Nc4ccccc4F)n3)CC2)nc1
InChIInChI=1S/C22H23FN6O3/c1-32-21(30)15-6-7-20(24-14-15)28-11-8-16(9-12-28)25-22(31)29-13-10-19(27-29)26-18-5-3-2-4-17(18)23/h2-7,10,13-14,16H,8-9,11-12H2,1H3,(H,25,31)(H,26,27)
InChIKeyZXMWXSGGILSJNH-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.17
Rot. Bonds5

About methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 174543612) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID174543612
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Namemethyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)n3ccc(Nc4ccccc4F)n3)CC2)nc1
InChIInChI=1S/C22H23FN6O3/c1-32-21(30)15-6-7-20(24-14-15)28-11-8-16(9-12-28)25-22(31)29-13-10-19(27-29)26-18-5-3-2-4-17(18)23/h2-7,10,13-14,16H,8-9,11-12H2,1H3,(H,25,31)(H,26,27)
InChIKeyZXMWXSGGILSJNH-UHFFFAOYSA-N
XLogP3.17
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 174543612) is methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCC(NC(=O)n3ccc(Nc4ccccc4F)n3)CC2)nc1.
What is the InChIKey of methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZXMWXSGGILSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-32-21(30)15-6-7-20(24-14-15)28-11-8-16(9-12-28)25-22(31)29-13-10-19(27-29)26-18-5-3-2-4-17(18)23/h2-7,10,13-14,16H,8-9,11-12H2,1H3,(H,25,31)(H,26,27).
What are the key properties of methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 174543612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).