5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide

C28H27FN4O2 — CID 118212803

IUPAC5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCCC1c1ccc(Cc2cncc(C(=O)NCc3cc4cc[nH]c4cc3F)c2)cc1
InChIInChI=1S/C28H27FN4O2/c1-18(34)33-10-2-3-27(33)21-6-4-19(5-7-21)11-20-12-24(16-30-15-20)28(35)32-17-23-13-22-8-9-31-26(22)14-25(23)29/h4-9,12-16,27,31H,2-3,10-11,17H2,1H3,(H,32,35)
InChIKeyFWUQRROOBWHEON-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.91
Rot. Bonds6

About 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide

5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (PubChem CID 118212803) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
PubChem CID118212803
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCCC1c1ccc(Cc2cncc(C(=O)NCc3cc4cc[nH]c4cc3F)c2)cc1
InChIInChI=1S/C28H27FN4O2/c1-18(34)33-10-2-3-27(33)21-6-4-19(5-7-21)11-20-12-24(16-30-15-20)28(35)32-17-23-13-22-8-9-31-26(22)14-25(23)29/h4-9,12-16,27,31H,2-3,10-11,17H2,1H3,(H,32,35)
InChIKeyFWUQRROOBWHEON-UHFFFAOYSA-N
XLogP4.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide (CID 118212803) is 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is CC(=O)N1CCCC1c1ccc(Cc2cncc(C(=O)NCc3cc4cc[nH]c4cc3F)c2)cc1.
What is the InChIKey of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?
The InChIKey is FWUQRROOBWHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-18(34)33-10-2-3-27(33)21-6-4-19(5-7-21)11-20-12-24(16-30-15-20)28(35)32-17-23-13-22-8-9-31-26(22)14-25(23)29/h4-9,12-16,27,31H,2-3,10-11,17H2,1H3,(H,32,35).
What are the key properties of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide?
5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118212803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).