2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile

C25H27N5O — CID 10341675

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)n2cccc2)CC1
InChIInChI=1S/C25H27N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-13,23-24H,14-18H2,1H3
InChIKeyQQWPXWVXKHXWHV-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile

2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile (PubChem CID 10341675) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
PubChem CID10341675
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)n2cccc2)CC1
InChIInChI=1S/C25H27N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-13,23-24H,14-18H2,1H3
InChIKeyQQWPXWVXKHXWHV-UHFFFAOYSA-N
XLogP3.58
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile with MolForge

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Related Compounds

UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
2-(2-Oxo-5-pyridin-2-yl-1-pyridin-3-yl-3-pyridinyl)benzonitrile
CID 9924536
3-(2-Oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)pyridine-2-carbonitrile
CID 9968265
(4-Diphenylacetyl-piperazin-1-yl)-pyridin-3-yl-acetonitrile
CID 9978062
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-pyrrolidin-1-yl-propionyl)-piperazin-1-yl]-acetonitrile
CID 9979382
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
{4-[2-(Benzyl-phenyl-amino)-acetyl]-piperazin-1-yl}-pyridin-3-yl-acetonitrile
CID 10002537
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid ethyl ester
CID 10003108
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10004065

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile (CID 10341675) is 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)n2cccc2)CC1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is QQWPXWVXKHXWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-13,23-24H,14-18H2,1H3.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenyl-3-pyrrol-1-ylpropanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10341675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).