6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C29H41FN4O4S — CID 131990023

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC[C@@H](C)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C29H41FN4O4S/c1-19(2)18-38-24-13-22(12-23(30)14-24)26-10-9-25(27(31-26)34-17-21(4)15-29(34,5)6)28(35)32-39(36,37)33-11-7-8-20(3)16-33/h9-10,12-14,19-21H,7-8,11,15-18H2,1-6H3,(H,32,35)/t20-,21+/m1/s1
InChIKeyCOAJQSXBDSMSAK-RTWAWAEBSA-N
MW560.74 g/mol
LogP5.25
Rot. Bonds8

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 131990023) has the molecular formula C29H41FN4O4S and a molecular weight of 560.74 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID131990023
Molecular FormulaC29H41FN4O4S
Molecular Weight560.74 g/mol
Exact Mass560.28
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC[C@@H](C)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C29H41FN4O4S/c1-19(2)18-38-24-13-22(12-23(30)14-24)26-10-9-25(27(31-26)34-17-21(4)15-29(34,5)6)28(35)32-39(36,37)33-11-7-8-20(3)16-33/h9-10,12-14,19-21H,7-8,11,15-18H2,1-6H3,(H,32,35)/t20-,21+/m1/s1
InChIKeyCOAJQSXBDSMSAK-RTWAWAEBSA-N
XLogP5.25
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.25
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-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 131990023) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC[C@@H](C)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is COAJQSXBDSMSAK-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H41FN4O4S/c1-19(2)18-38-24-13-22(12-23(30)14-24)26-10-9-25(27(31-26)34-17-21(4)15-29(34,5)6)28(35)32-39(36,37)33-11-7-8-20(3)16-33/h9-10,12-14,19-21H,7-8,11,15-18H2,1-6H3,(H,32,35)/t20-,21+/m1/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 5.25, 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-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131990023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).