N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

C21H22FN3O2 — CID 78865187

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)n(Cc3ccccn3)c2C)cc1F
InChIInChI=1S/C21H22FN3O2/c1-14-10-18(15(2)25(14)13-17-6-4-5-9-23-17)21(26)24-12-16-7-8-20(27-3)19(22)11-16/h4-11H,12-13H2,1-3H3,(H,24,26)
InChIKeyCJOYJKHKUZBBPA-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.63
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 78865187) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID78865187
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)n(Cc3ccccn3)c2C)cc1F
InChIInChI=1S/C21H22FN3O2/c1-14-10-18(15(2)25(14)13-17-6-4-5-9-23-17)21(26)24-12-16-7-8-20(27-3)19(22)11-16/h4-11H,12-13H2,1-3H3,(H,24,26)
InChIKeyCJOYJKHKUZBBPA-UHFFFAOYSA-N
XLogP3.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (CID 78865187) is N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is COc1ccc(CNC(=O)c2cc(C)n(Cc3ccccn3)c2C)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is CJOYJKHKUZBBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-10-18(15(2)25(14)13-17-6-4-5-9-23-17)21(26)24-12-16-7-8-20(27-3)19(22)11-16/h4-11H,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78865187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).