4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

C17H21N3O2 — CID 3790675

IUPAC4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H21N3O2/c1-3-13(4-2)16(21)14-8-15(19-11-14)17(22)20-10-12-6-5-7-18-9-12/h5-9,11,13,19H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyXFBJOFMHFOKPSC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.96
Rot. Bonds7

About 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 3790675) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID3790675
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C17H21N3O2/c1-3-13(4-2)16(21)14-8-15(19-11-14)17(22)20-10-12-6-5-7-18-9-12/h5-9,11,13,19H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyXFBJOFMHFOKPSC-UHFFFAOYSA-N
XLogP2.96
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3712359
4-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 35512035
2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)butanamide
CID 25252601
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
5-(ethylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 104639627
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 669602
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide (CID 3790675) is 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide is CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XFBJOFMHFOKPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-13(4-2)16(21)14-8-15(19-11-14)17(22)20-10-12-6-5-7-18-9-12/h5-9,11,13,19H,3-4,10H2,1-2H3,(H,20,22).
What are the key properties of 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide?
4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).