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

C21H22N8O — CID 90600910

IUPACN-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C21H22N8O/c30-21(24-10-16-9-23-18-6-2-1-5-17(16)18)15-4-3-7-28(11-15)19-8-20(26-13-25-19)29-14-22-12-27-29/h1-2,5-6,8-9,12-15,23H,3-4,7,10-11H2,(H,24,30)
InChIKeyJXGIEKUBFJCPRZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.07
Rot. Bonds5

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

N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90600910) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90600910
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C21H22N8O/c30-21(24-10-16-9-23-18-6-2-1-5-17(16)18)15-4-3-7-28(11-15)19-8-20(26-13-25-19)29-14-22-12-27-29/h1-2,5-6,8-9,12-15,23H,3-4,7,10-11H2,(H,24,30)
InChIKeyJXGIEKUBFJCPRZ-UHFFFAOYSA-N
XLogP2.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 129373918
N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810836
N-[(4-iodophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600709
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601612
(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428751
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 72719820
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
(3S)-1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 99873101
1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90520568
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-[(2-fluorophenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 56764965

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90600910) is N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1c[nH]c2ccccc12)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is JXGIEKUBFJCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c30-21(24-10-16-9-23-18-6-2-1-5-17(16)18)15-4-3-7-28(11-15)19-8-20(26-13-25-19)29-14-22-12-27-29/h1-2,5-6,8-9,12-15,23H,3-4,7,10-11H2,(H,24,30).
What are the key properties of N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).