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

C25H25FN8O — CID 89473671

IUPAC1-[4-(cyanomethyl)-1-(1H-indol-2-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(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H25FN8O/c26-22-14-18(5-10-29-22)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-11-33(12-8-25)15-19-13-17-3-1-2-4-21(17)30-19/h1-5,10,13-14,16,30H,6-8,11-12,15H2,(H2,28,35)(H,29,31,32)
InChIKeyIPQBITLYGRKBPX-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.65
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473671) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473671
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name1-[4-(cyanomethyl)-1-(1H-indol-2-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(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H25FN8O/c26-22-14-18(5-10-29-22)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-11-33(12-8-25)15-19-13-17-3-1-2-4-21(17)30-19/h1-5,10,13-14,16,30H,6-8,11-12,15H2,(H2,28,35)(H,29,31,32)
InChIKeyIPQBITLYGRKBPX-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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Related Compounds

N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
N-cyano-3-[[5-fluoro-1-(2-methylpropyl)indazol-3-yl]amino]pyridine-4-carboxamide
CID 90216982
5-(2-phenylethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58182164
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624600
N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624601
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
5-[(4-fluoropiperidin-4-yl)methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624712
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624713
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624822
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 78225888
2-(6-fluoro-1-piperidin-4-yl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
CID 71280067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473671) is 1-[4-(cyanomethyl)-1-(1H-indol-2-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-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(1H-indol-2-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(Cc2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is IPQBITLYGRKBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-22-14-18(5-10-29-22)31-24-20(23(28)35)16-34(32-24)25(6-9-27)7-11-33(12-8-25)15-19-13-17-3-1-2-4-21(17)30-19/h1-5,10,13-14,16,30H,6-8,11-12,15H2,(H2,28,35)(H,29,31,32).
What are the key properties of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(1H-indol-2-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-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).