1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H23F2N7O — CID 71534527

IUPAC1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1F
InChIInChI=1S/C23H23F2N7O/c1-15-12-18(13-28-20(15)25)31-10-7-23(6-9-26,8-11-31)32-14-19(21(27)33)22(30-32)29-17-4-2-16(24)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,27,33)(H,29,30)
InChIKeyZMMJKJACIAPGBV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.62
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71534527) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71534527
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1F
InChIInChI=1S/C23H23F2N7O/c1-15-12-18(13-28-20(15)25)31-10-7-23(6-9-26,8-11-31)32-14-19(21(27)33)22(30-32)29-17-4-2-16(24)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,27,33)(H,29,30)
InChIKeyZMMJKJACIAPGBV-UHFFFAOYSA-N
XLogP3.62
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71534527) is 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1F.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is ZMMJKJACIAPGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-15-12-18(13-28-20(15)25)31-10-7-23(6-9-26,8-11-31)32-14-19(21(27)33)22(30-32)29-17-4-2-16(24)3-5-17/h2-5,12-14H,6-8,10-11H2,1H3,(H2,27,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71534527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).