(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide

C24H26N6O — CID 97428773

IUPAC(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCn1cccc1)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1
InChIInChI=1S/C24H26N6O/c31-24(25-10-15-28-11-3-4-12-28)20-7-5-13-29(17-20)22-16-23(27-18-26-22)30-14-9-19-6-1-2-8-21(19)30/h1-4,6,8-9,11-12,14,16,18,20H,5,7,10,13,15,17H2,(H,25,31)/t20-/m0/s1
InChIKeyYCYUZFOPDSKABW-FQEVSTJZSA-N
MW414.51 g/mol
LogP3.25
Rot. Bonds6

About (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide

(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide (PubChem CID 97428773) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
PubChem CID97428773
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCn1cccc1)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1
InChIInChI=1S/C24H26N6O/c31-24(25-10-15-28-11-3-4-12-28)20-7-5-13-29(17-20)22-16-23(27-18-26-22)30-14-9-19-6-1-2-8-21(19)30/h1-4,6,8-9,11-12,14,16,18,20H,5,7,10,13,15,17H2,(H,25,31)/t20-/m0/s1
InChIKeyYCYUZFOPDSKABW-FQEVSTJZSA-N
XLogP3.25
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-cyclopropyl-1-(6-indol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 97428769
(3R)-1-(6-indol-1-ylpyrimidin-4-yl)-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 97428768
1-(6-indol-1-ylpyrimidin-4-yl)-N-[2-(6-oxopyridazin-1-yl)ethyl]piperidine-4-carboxamide
CID 72719837
1-(6-methylpyridazin-3-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
CID 121118673
N-[2-(4-methoxyphenoxy)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520662
N-[2-(6-bromoindol-1-yl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 71708712
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520683
1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 90520568
N-[(2-fluorophenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 56764965
N-(3-indol-1-ylpropyl)-1-(6-methylquinolin-4-yl)piperidine-3-carboxamide
CID 91952168
(3S)-1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 99873101

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide (CID 97428773) is (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide is O=C(NCCn1cccc1)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1.
What is the InChIKey of (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide?
The InChIKey is YCYUZFOPDSKABW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N6O/c31-24(25-10-15-28-11-3-4-12-28)20-7-5-13-29(17-20)22-16-23(27-18-26-22)30-14-9-19-6-1-2-8-21(19)30/h1-4,6,8-9,11-12,14,16,18,20H,5,7,10,13,15,17H2,(H,25,31)/t20-/m0/s1.
What are the key properties of (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide?
(3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-indol-1-ylpyrimidin-4-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 97428773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).