4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide

C23H30N6O — CID 24883278

IUPAC4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)C2=NC=C(C#N)C2)CC1
InChIInChI=1S/C23H30N6O/c1-17-5-7-29(8-6-17)22-14-19(28-11-9-27(2)10-12-28)3-4-20(22)26-23(30)21-13-18(15-24)16-25-21/h3-4,14,16-17H,5-13H2,1-2H3,(H,26,30)
InChIKeyWURQWVYCSADFNC-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.87
Rot. Bonds4

About 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide

4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide (PubChem CID 24883278) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide
PubChem CID24883278
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)C2=NC=C(C#N)C2)CC1
InChIInChI=1S/C23H30N6O/c1-17-5-7-29(8-6-17)22-14-19(28-11-9-27(2)10-12-28)3-4-20(22)26-23(30)21-13-18(15-24)16-25-21/h3-4,14,16-17H,5-13H2,1-2H3,(H,26,30)
InChIKeyWURQWVYCSADFNC-UHFFFAOYSA-N
XLogP2.87
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide (CID 24883278) is 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide is CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)C2=NC=C(C#N)C2)CC1.
What is the InChIKey of 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide?
The InChIKey is WURQWVYCSADFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17-5-7-29(8-6-17)22-14-19(28-11-9-27(2)10-12-28)3-4-20(22)26-23(30)21-13-18(15-24)16-25-21/h3-4,14,16-17H,5-13H2,1-2H3,(H,26,30).
What are the key properties of 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide?
4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 24883278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).