N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

C28H32FN3O3S — CID 58769015

IUPACN-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(CCN3CCCC3)nc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)26-12-7-22(8-13-26)27(21-4-9-24(29)10-5-21)14-16-30-28(33)23-6-11-25(31-20-23)15-19-32-17-2-3-18-32/h4-13,20,27H,2-3,14-19H2,1H3,(H,30,33)
InChIKeyYSZFHMVXNIEVOH-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.21
Rot. Bonds10

About N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 58769015) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID58769015
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(CCN3CCCC3)nc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)26-12-7-22(8-13-26)27(21-4-9-24(29)10-5-21)14-16-30-28(33)23-6-11-25(31-20-23)15-19-32-17-2-3-18-32/h4-13,20,27H,2-3,14-19H2,1H3,(H,30,33)
InChIKeyYSZFHMVXNIEVOH-UHFFFAOYSA-N
XLogP4.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (CID 58769015) is N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(CCN3CCCC3)nc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is YSZFHMVXNIEVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-36(34,35)26-12-7-22(8-13-26)27(21-4-9-24(29)10-5-21)14-16-30-28(33)23-6-11-25(31-20-23)15-19-32-17-2-3-18-32/h4-13,20,27H,2-3,14-19H2,1H3,(H,30,33).
What are the key properties of N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58769015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).