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

C24H26FN7O2 — CID 71535117

IUPAC1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cn1
InChIInChI=1S/C24H26FN7O2/c1-2-34-21-8-7-19(15-28-21)31-13-10-24(9-12-26,11-14-31)32-16-20(22(27)33)23(30-32)29-18-5-3-17(25)4-6-18/h3-8,15-16H,2,9-11,13-14H2,1H3,(H2,27,33)(H,29,30)
InChIKeyKZTMGGTWPFZRCC-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.57
Rot. Bonds8

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

1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71535117) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71535117
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cn1
InChIInChI=1S/C24H26FN7O2/c1-2-34-21-8-7-19(15-28-21)31-13-10-24(9-12-26,11-14-31)32-16-20(22(27)33)23(30-32)29-18-5-3-17(25)4-6-18/h3-8,15-16H,2,9-11,13-14H2,1H3,(H2,27,33)(H,29,30)
InChIKeyKZTMGGTWPFZRCC-UHFFFAOYSA-N
XLogP3.57
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71535117) is 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CCOc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cn1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is KZTMGGTWPFZRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-2-34-21-8-7-19(15-28-21)31-13-10-24(9-12-26,11-14-31)32-16-20(22(27)33)23(30-32)29-18-5-3-17(25)4-6-18/h3-8,15-16H,2,9-11,13-14H2,1H3,(H2,27,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71535117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).