N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C22H24N8O — CID 71810836

IUPACN-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C22H24N8O/c31-22(24-8-5-17-12-25-19-4-2-1-3-18(17)19)16-6-9-29(10-7-16)20-11-21(27-14-26-20)30-15-23-13-28-30/h1-4,11-16,25H,5-10H2,(H,24,31)
InChIKeyJWCDVRFQNGQQGI-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.11
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71810836) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71810836
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C22H24N8O/c31-22(24-8-5-17-12-25-19-4-2-1-3-18(17)19)16-6-9-29(10-7-16)20-11-21(27-14-26-20)30-15-23-13-28-30/h1-4,11-16,25H,5-10H2,(H,24,31)
InChIKeyJWCDVRFQNGQQGI-UHFFFAOYSA-N
XLogP2.11
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600910
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601612
N-[2-(1H-imidazol-5-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600503
N-[(4-fluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600328
(3S)-1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 99873101
N-[2-(1H-indol-3-yl)ethyl]-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018176
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 30361698
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
4-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26710672
(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 129373918

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71810836) is N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JWCDVRFQNGQQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c31-22(24-8-5-17-12-25-19-4-2-1-3-18(17)19)16-6-9-29(10-7-16)20-11-21(27-14-26-20)30-15-23-13-28-30/h1-4,11-16,25H,5-10H2,(H,24,31).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71810836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).