6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C30H29FN4O5S — CID 131989374

IUPAC6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3ccc(C(=O)NC(C)C)c(F)c3)ccc2C(=O)NS(=O)(=O)c2ccccn2)c(C)c1
InChIInChI=1S/C30H29FN4O5S/c1-17(2)33-28(36)22-10-9-21(16-24(22)31)25-12-11-23(29(37)35-41(38,39)26-8-6-7-13-32-26)30(34-25)40-27-19(4)14-18(3)15-20(27)5/h6-17H,1-5H3,(H,33,36)(H,35,37)
InChIKeyCDSJFGMOCVILHE-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.26
Rot. Bonds8

About 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 131989374) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID131989374
Molecular FormulaC30H29FN4O5S
Molecular Weight576.65 g/mol
Exact Mass576.18
IUPAC Name6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3ccc(C(=O)NC(C)C)c(F)c3)ccc2C(=O)NS(=O)(=O)c2ccccn2)c(C)c1
InChIInChI=1S/C30H29FN4O5S/c1-17(2)33-28(36)22-10-9-21(16-24(22)31)25-12-11-23(29(37)35-41(38,39)26-8-6-7-13-32-26)30(34-25)40-27-19(4)14-18(3)15-20(27)5/h6-17H,1-5H3,(H,33,36)(H,35,37)
InChIKeyCDSJFGMOCVILHE-UHFFFAOYSA-N
XLogP5.26
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 131989374) is 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3ccc(C(=O)NC(C)C)c(F)c3)ccc2C(=O)NS(=O)(=O)c2ccccn2)c(C)c1.
What is the InChIKey of 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is CDSJFGMOCVILHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c1-17(2)33-28(36)22-10-9-21(16-24(22)31)25-12-11-23(29(37)35-41(38,39)26-8-6-7-13-32-26)30(34-25)40-27-19(4)14-18(3)15-20(27)5/h6-17H,1-5H3,(H,33,36)(H,35,37).
What are the key properties of 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 131989374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).