3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

C26H26N6O2 — CID 89473707

IUPAC3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26N6O2/c27-13-10-26(32-18-22(24(28)33)25(30-32)29-20-7-2-1-3-8-20)11-14-31(15-12-26)17-21-16-19-6-4-5-9-23(19)34-21/h1-9,16,18H,10-12,14-15,17H2,(H2,28,33)(H,29,30)
InChIKeySNTIIZGPZVRTPS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.38
Rot. Bonds7

About 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473707) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473707
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2cc3ccccc3o2)CC1
InChIInChI=1S/C26H26N6O2/c27-13-10-26(32-18-22(24(28)33)25(30-32)29-20-7-2-1-3-8-20)11-14-31(15-12-26)17-21-16-19-6-4-5-9-23(19)34-21/h1-9,16,18H,10-12,14-15,17H2,(H2,28,33)(H,29,30)
InChIKeySNTIIZGPZVRTPS-UHFFFAOYSA-N
XLogP4.38
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89473707) is 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2cc3ccccc3o2)CC1.
What is the InChIKey of 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is SNTIIZGPZVRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c27-13-10-26(32-18-22(24(28)33)25(30-32)29-20-7-2-1-3-8-20)11-14-31(15-12-26)17-21-16-19-6-4-5-9-23(19)34-21/h1-9,16,18H,10-12,14-15,17H2,(H2,28,33)(H,29,30).
What are the key properties of 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).