6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide

C30H34FN3O4S — CID 163671021

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2C2=CC(C)CC2(C)C)n1
InChIInChI=1S/C30H34FN3O4S/c1-18(2)17-38-23-14-21(13-22(31)15-23)26-11-10-24(28(33-26)25-12-19(3)16-30(25,5)6)29(35)34-39(36,37)27-9-7-8-20(4)32-27/h7-15,18-19H,16-17H2,1-6H3,(H,34,35)
InChIKeyJCNIIWCAGWNQNJ-UHFFFAOYSA-N
MW551.68 g/mol
LogP6.19
Rot. Bonds8

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide (PubChem CID 163671021) has the molecular formula C30H34FN3O4S and a molecular weight of 551.68 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide
PubChem CID163671021
Molecular FormulaC30H34FN3O4S
Molecular Weight551.68 g/mol
Exact Mass551.23
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2C2=CC(C)CC2(C)C)n1
InChIInChI=1S/C30H34FN3O4S/c1-18(2)17-38-23-14-21(13-22(31)15-23)26-11-10-24(28(33-26)25-12-19(3)16-30(25,5)6)29(35)34-39(36,37)27-9-7-8-20(4)32-27/h7-15,18-19H,16-17H2,1-6H3,(H,34,35)
InChIKeyJCNIIWCAGWNQNJ-UHFFFAOYSA-N
XLogP6.19
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide (CID 163671021) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2C2=CC(C)CC2(C)C)n1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide?
The InChIKey is JCNIIWCAGWNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4S/c1-18(2)17-38-23-14-21(13-22(31)15-23)26-11-10-24(28(33-26)25-12-19(3)16-30(25,5)6)29(35)34-39(36,37)27-9-7-8-20(4)32-27/h7-15,18-19H,16-17H2,1-6H3,(H,34,35).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide has a molecular weight of 551.68 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(3,5,5-trimethylcyclopenten-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 163671021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).