5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide

C25H27N5O — CID 170695712

IUPAC5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(C#N)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C25H27N5O/c1-29-13-15-30(16-14-29)12-11-27-25(31)22-17-23(20-9-7-19(18-26)8-10-20)28-24(22)21-5-3-2-4-6-21/h2-10,17,28H,11-16H2,1H3,(H,27,31)
InChIKeyIWWVHSVZFKZQOL-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.20
Rot. Bonds6

About 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide

5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 170695712) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
PubChem CID170695712
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(C#N)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C25H27N5O/c1-29-13-15-30(16-14-29)12-11-27-25(31)22-17-23(20-9-7-19(18-26)8-10-20)28-24(22)21-5-3-2-4-6-21/h2-10,17,28H,11-16H2,1H3,(H,27,31)
InChIKeyIWWVHSVZFKZQOL-UHFFFAOYSA-N
XLogP3.20
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide (CID 170695712) is 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cc(-c3ccc(C#N)cc3)[nH]c2-c2ccccc2)CC1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is IWWVHSVZFKZQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29-13-15-30(16-14-29)12-11-27-25(31)22-17-23(20-9-7-19(18-26)8-10-20)28-24(22)21-5-3-2-4-6-21/h2-10,17,28H,11-16H2,1H3,(H,27,31).
What are the key properties of 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).