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

C28H33FN4O4S — CID 121251471

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C28H33FN4O4S/c1-18(2)17-37-22-13-20(12-21(29)14-22)24-10-9-23(26(31-24)33-16-19(3)15-28(33,4)5)27(34)32-38(35,36)25-8-6-7-11-30-25/h6-14,18-19H,15-17H2,1-5H3,(H,32,34)/t19-/m0/s1
InChIKeyYJXXWEMQRXOSRS-IBGZPJMESA-N
MW540.66 g/mol
LogP5.06
Rot. Bonds8

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251471) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251471
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C28H33FN4O4S/c1-18(2)17-37-22-13-20(12-21(29)14-22)24-10-9-23(26(31-24)33-16-19(3)15-28(33,4)5)27(34)32-38(35,36)25-8-6-7-11-30-25/h6-14,18-19H,15-17H2,1-5H3,(H,32,34)/t19-/m0/s1
InChIKeyYJXXWEMQRXOSRS-IBGZPJMESA-N
XLogP5.06
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251471) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-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-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is YJXXWEMQRXOSRS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-18(2)17-37-22-13-20(12-21(29)14-22)24-10-9-23(26(31-24)33-16-19(3)15-28(33,4)5)27(34)32-38(35,36)25-8-6-7-11-30-25/h6-14,18-19H,15-17H2,1-5H3,(H,32,34)/t19-/m0/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).