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

C28H39FN4O5S — CID 175515053

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCO[C@@H]1CCN(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCC(C)C2(C)C)C1
InChIInChI=1S/C28H39FN4O5S/c1-18(2)17-38-23-14-20(13-21(29)15-23)25-8-7-24(26(30-25)33-12-9-19(3)28(33,4)5)27(34)31-39(35,36)32-11-10-22(16-32)37-6/h7-8,13-15,18-19,22H,9-12,16-17H2,1-6H3,(H,31,34)/t19?,22-/m1/s1
InChIKeyKZKPIZBSNIRBCP-AVKWCDSFSA-N
MW562.71 g/mol
LogP4.24
Rot. Bonds9

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515053) has the molecular formula C28H39FN4O5S and a molecular weight of 562.71 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175515053
Molecular FormulaC28H39FN4O5S
Molecular Weight562.71 g/mol
Exact Mass562.26
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCO[C@@H]1CCN(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCC(C)C2(C)C)C1
InChIInChI=1S/C28H39FN4O5S/c1-18(2)17-38-23-14-20(13-21(29)15-23)25-8-7-24(26(30-25)33-12-9-19(3)28(33,4)5)27(34)31-39(35,36)32-11-10-22(16-32)37-6/h7-8,13-15,18-19,22H,9-12,16-17H2,1-6H3,(H,31,34)/t19?,22-/m1/s1
InChIKeyKZKPIZBSNIRBCP-AVKWCDSFSA-N
XLogP4.24
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.24
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-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515053) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CO[C@@H]1CCN(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCC(C)C2(C)C)C1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is KZKPIZBSNIRBCP-AVKWCDSFSA-N. The full InChI is InChI=1S/C28H39FN4O5S/c1-18(2)17-38-23-14-20(13-21(29)15-23)25-8-7-24(26(30-25)33-12-9-19(3)28(33,4)5)27(34)31-39(35,36)32-11-10-22(16-32)37-6/h7-8,13-15,18-19,22H,9-12,16-17H2,1-6H3,(H,31,34)/t19?,22-/m1/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 4.24, 9 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-[(3R)-3-methoxypyrrolidin-1-yl]sulfonyl-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).