4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide

C13H18N4O — CID 74241036

IUPAC4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NCC1CCCNC1
InChIInChI=1S/C13H18N4O/c1-17-9-11(6-14)5-12(17)13(18)16-8-10-3-2-4-15-7-10/h5,9-10,15H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyIGQHPEOVDVIKKB-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.63
Rot. Bonds3

About 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide

4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide (PubChem CID 74241036) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide
PubChem CID74241036
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NCC1CCCNC1
InChIInChI=1S/C13H18N4O/c1-17-9-11(6-14)5-12(17)13(18)16-8-10-3-2-4-15-7-10/h5,9-10,15H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyIGQHPEOVDVIKKB-UHFFFAOYSA-N
XLogP0.63
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide (CID 74241036) is 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)NCC1CCCNC1.
What is the InChIKey of 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is IGQHPEOVDVIKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-9-11(6-14)5-12(17)13(18)16-8-10-3-2-4-15-7-10/h5,9-10,15H,2-4,7-8H2,1H3,(H,16,18).
What are the key properties of 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide?
4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 74241036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).