6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C29H30FN5O4S — CID 121251858

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC[C@@H]3c3ccccc3)n2)c1
InChIInChI=1S/C29H30FN5O4S/c1-19(2)18-39-23-16-21(15-22(30)17-23)25-11-10-24(29(36)34-40(37,38)27-12-13-31-33-27)28(32-25)35-14-6-9-26(35)20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17,19,26H,6,9,14,18H2,1-2H3,(H,31,33)(H,34,36)/t26-/m1/s1
InChIKeyFRUXOTSCHIOLOT-AREMUKBSSA-N
MW563.66 g/mol
LogP5.11
Rot. Bonds9

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121251858) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121251858
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC[C@@H]3c3ccccc3)n2)c1
InChIInChI=1S/C29H30FN5O4S/c1-19(2)18-39-23-16-21(15-22(30)17-23)25-11-10-24(29(36)34-40(37,38)27-12-13-31-33-27)28(32-25)35-14-6-9-26(35)20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17,19,26H,6,9,14,18H2,1-2H3,(H,31,33)(H,34,36)/t26-/m1/s1
InChIKeyFRUXOTSCHIOLOT-AREMUKBSSA-N
XLogP5.11
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121251858) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC[C@@H]3c3ccccc3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is FRUXOTSCHIOLOT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-19(2)18-39-23-16-21(15-22(30)17-23)25-11-10-24(29(36)34-40(37,38)27-12-13-31-33-27)28(32-25)35-14-6-9-26(35)20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17,19,26H,6,9,14,18H2,1-2H3,(H,31,33)(H,34,36)/t26-/m1/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121251858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).