N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C31H33FN4O5S — CID 121251691

IUPACN-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(CN)n2)c(C)c1
InChIInChI=1S/C31H33FN4O5S/c1-18(2)17-40-25-14-22(13-23(32)15-25)27-10-9-26(31(35-27)41-29-20(4)11-19(3)12-21(29)5)30(37)36-42(38,39)28-8-6-7-24(16-33)34-28/h6-15,18H,16-17,33H2,1-5H3,(H,36,37)
InChIKeyHTIUNRDNDSYILO-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.61
Rot. Bonds10

About N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 121251691) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID121251691
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC NameN-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(CN)n2)c(C)c1
InChIInChI=1S/C31H33FN4O5S/c1-18(2)17-40-25-14-22(13-23(32)15-25)27-10-9-26(31(35-27)41-29-20(4)11-19(3)12-21(29)5)30(37)36-42(38,39)28-8-6-7-24(16-33)34-28/h6-15,18H,16-17,33H2,1-5H3,(H,36,37)
InChIKeyHTIUNRDNDSYILO-UHFFFAOYSA-N
XLogP5.61
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 121251691) is N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(CN)n2)c(C)c1.
What is the InChIKey of N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is HTIUNRDNDSYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-18(2)17-40-25-14-22(13-23(32)15-25)27-10-9-26(31(35-27)41-29-20(4)11-19(3)12-21(29)5)30(37)36-42(38,39)28-8-6-7-24(16-33)34-28/h6-15,18H,16-17,33H2,1-5H3,(H,36,37).
What are the key properties of N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121251691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).