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

C27H36F2N4O4S — CID 121250416

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-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)N3CC[C@H](F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C27H36F2N4O4S/c1-17(2)16-37-22-11-19(10-21(29)12-22)24-7-6-23(25(30-24)33-14-18(3)13-27(33,4)5)26(34)31-38(35,36)32-9-8-20(28)15-32/h6-7,10-12,17-18,20H,8-9,13-16H2,1-5H3,(H,31,34)/t18-,20-/m0/s1
InChIKeyALVPJZRSOJLGHS-ICSRJNTNSA-N
MW550.67 g/mol
LogP4.57
Rot. Bonds8

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250416) has the molecular formula C27H36F2N4O4S and a molecular weight of 550.67 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121250416
Molecular FormulaC27H36F2N4O4S
Molecular Weight550.67 g/mol
Exact Mass550.24
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-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)N3CC[C@H](F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C27H36F2N4O4S/c1-17(2)16-37-22-11-19(10-21(29)12-22)24-7-6-23(25(30-24)33-14-18(3)13-27(33,4)5)26(34)31-38(35,36)32-9-8-20(28)15-32/h6-7,10-12,17-18,20H,8-9,13-16H2,1-5H3,(H,31,34)/t18-,20-/m0/s1
InChIKeyALVPJZRSOJLGHS-ICSRJNTNSA-N
XLogP4.57
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.57
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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250416) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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)N3CC[C@H](F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ALVPJZRSOJLGHS-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H36F2N4O4S/c1-17(2)16-37-22-11-19(10-21(29)12-22)24-7-6-23(25(30-24)33-14-18(3)13-27(33,4)5)26(34)31-38(35,36)32-9-8-20(28)15-32/h6-7,10-12,17-18,20H,8-9,13-16H2,1-5H3,(H,31,34)/t18-,20-/m0/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 4.57, 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-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).