1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H24F2N6O2 — CID 71537651

IUPAC1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)ccc1F
InChIInChI=1S/C24H24F2N6O2/c1-34-21-14-18(6-7-20(21)26)31-12-9-24(8-11-27,10-13-31)32-15-19(22(28)33)23(30-32)29-17-4-2-16(25)3-5-17/h2-7,14-15H,8-10,12-13H2,1H3,(H2,28,33)(H,29,30)
InChIKeyLBQBULBQJIMWNQ-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537651) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537651
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)ccc1F
InChIInChI=1S/C24H24F2N6O2/c1-34-21-14-18(6-7-20(21)26)31-12-9-24(8-11-27,10-13-31)32-15-19(22(28)33)23(30-32)29-17-4-2-16(25)3-5-17/h2-7,14-15H,8-10,12-13H2,1H3,(H2,28,33)(H,29,30)
InChIKeyLBQBULBQJIMWNQ-UHFFFAOYSA-N
XLogP3.92
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537651) is 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)ccc1F.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is LBQBULBQJIMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-34-21-14-18(6-7-20(21)26)31-12-9-24(8-11-27,10-13-31)32-15-19(22(28)33)23(30-32)29-17-4-2-16(25)3-5-17/h2-7,14-15H,8-10,12-13H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).