N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide

C28H33FN4O4S — CID 131990073

IUPACN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C28H33FN4O4S/c1-18(2)17-37-24-13-22(12-23(29)14-24)26-9-8-25(27(31-26)21-6-4-19(3)5-7-21)28(34)32-38(35,36)33-11-10-20(15-30)16-33/h4-9,12-14,18,20H,10-11,15-17,30H2,1-3H3,(H,32,34)
InChIKeyZLVAWOSAAZATPE-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.15
Rot. Bonds9

About N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide

N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide (PubChem CID 131990073) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide
PubChem CID131990073
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC NameN-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C28H33FN4O4S/c1-18(2)17-37-24-13-22(12-23(29)14-24)26-9-8-25(27(31-26)21-6-4-19(3)5-7-21)28(34)32-38(35,36)33-11-10-20(15-30)16-33/h4-9,12-14,18,20H,10-11,15-17,30H2,1-3H3,(H,32,34)
InChIKeyZLVAWOSAAZATPE-UHFFFAOYSA-N
XLogP4.15
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide (CID 131990073) is N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide is Cc1ccc(-c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)N2CCC(CN)C2)cc1.
What is the InChIKey of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
The InChIKey is ZLVAWOSAAZATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-18(2)17-37-24-13-22(12-23(29)14-24)26-9-8-25(27(31-26)21-6-4-19(3)5-7-21)28(34)32-38(35,36)33-11-10-20(15-30)16-33/h4-9,12-14,18,20H,10-11,15-17,30H2,1-3H3,(H,32,34).
What are the key properties of N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 131990073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).