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

C27H35F3N4O4S — CID 121253110

IUPACN-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(F)(F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C27H35F3N4O4S/c1-17(2)15-38-21-11-19(10-20(28)12-21)23-7-6-22(24(31-23)34-14-18(3)13-26(34,4)5)25(35)32-39(36,37)33-9-8-27(29,30)16-33/h6-7,10-12,17-18H,8-9,13-16H2,1-5H3,(H,32,35)/t18-/m0/s1
InChIKeyFFNCXBQOKJJNEU-SFHVURJKSA-N
MW568.66 g/mol
LogP4.86
Rot. Bonds8

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

N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121253110) has the molecular formula C27H35F3N4O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121253110
Molecular FormulaC27H35F3N4O4S
Molecular Weight568.66 g/mol
Exact Mass568.23
IUPAC NameN-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(F)(F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C27H35F3N4O4S/c1-17(2)15-38-21-11-19(10-20(28)12-21)23-7-6-22(24(31-23)34-14-18(3)13-26(34,4)5)25(35)32-39(36,37)33-9-8-27(29,30)16-33/h6-7,10-12,17-18H,8-9,13-16H2,1-5H3,(H,32,35)/t18-/m0/s1
InChIKeyFFNCXBQOKJJNEU-SFHVURJKSA-N
XLogP4.86
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121253110) is N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(F)(F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is FFNCXBQOKJJNEU-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35F3N4O4S/c1-17(2)15-38-21-11-19(10-20(28)12-21)23-7-6-22(24(31-23)34-14-18(3)13-26(34,4)5)25(35)32-39(36,37)33-9-8-27(29,30)16-33/h6-7,10-12,17-18H,8-9,13-16H2,1-5H3,(H,32,35)/t18-/m0/s1.
What are the key properties of N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121253110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).