1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H26FN7O2 — CID 71537943

IUPAC1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCCOc1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C24H26FN7O2/c1-2-34-21-5-3-4-20(29-21)31-14-11-24(10-13-26,12-15-31)32-16-19(22(27)33)23(30-32)28-18-8-6-17(25)7-9-18/h3-9,16H,2,10-12,14-15H2,1H3,(H2,27,33)(H,28,30)
InChIKeyVXIZPAZYEFVMIE-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.57
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537943) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537943
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCCOc1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C24H26FN7O2/c1-2-34-21-5-3-4-20(29-21)31-14-11-24(10-13-26,12-15-31)32-16-19(22(27)33)23(30-32)28-18-8-6-17(25)7-9-18/h3-9,16H,2,10-12,14-15H2,1H3,(H2,27,33)(H,28,30)
InChIKeyVXIZPAZYEFVMIE-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-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537943) is 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CCOc1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is VXIZPAZYEFVMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-2-34-21-5-3-4-20(29-21)31-14-11-24(10-13-26,12-15-31)32-16-19(22(27)33)23(30-32)28-18-8-6-17(25)7-9-18/h3-9,16H,2,10-12,14-15H2,1H3,(H2,27,33)(H,28,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(6-ethoxy-2-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-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).