1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C25H25FN8O — CID 89462527

IUPAC1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C25H25FN8O/c26-21-14-19(5-11-29-21)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-12-33(13-8-25)15-18-3-1-2-17-4-10-30-22(17)18/h1-5,10-11,14,16,30H,6-8,12-13,15H2,(H2,28,35)(H,29,31,32)
InChIKeyOQPDDEJFBGTNED-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462527) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462527
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C25H25FN8O/c26-21-14-19(5-11-29-21)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-12-33(13-8-25)15-18-3-1-2-17-4-10-30-22(17)18/h1-5,10-11,14,16,30H,6-8,12-13,15H2,(H2,28,35)(H,29,31,32)
InChIKeyOQPDDEJFBGTNED-UHFFFAOYSA-N
XLogP3.65
TPSA128.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
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-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462527) is 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc3cc[nH]c23)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is OQPDDEJFBGTNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-21-14-19(5-11-29-21)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-12-33(13-8-25)15-18-3-1-2-17-4-10-30-22(17)18/h1-5,10-11,14,16,30H,6-8,12-13,15H2,(H2,28,35)(H,29,31,32).
What are the key properties of 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(1H-indol-7-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).