6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C27H34FN5O4S — CID 121250966

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-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(C)C)CC3)n2)c1
InChIInChI=1S/C27H34FN5O4S/c1-17(2)16-37-22-14-20(13-21(28)15-22)24-6-5-23(27(34)32-38(35,36)25-7-10-29-31-25)26(30-24)33-11-8-19(9-12-33)18(3)4/h5-7,10,13-15,17-19H,8-9,11-12,16H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyOXVNVBVNBAGYQH-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.64
Rot. Bonds9

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250966) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121250966
Molecular FormulaC27H34FN5O4S
Molecular Weight543.67 g/mol
Exact Mass543.23
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-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(C)C)CC3)n2)c1
InChIInChI=1S/C27H34FN5O4S/c1-17(2)16-37-22-14-20(13-21(28)15-22)24-6-5-23(27(34)32-38(35,36)25-7-10-29-31-25)26(30-24)33-11-8-19(9-12-33)18(3)4/h5-7,10,13-15,17-19H,8-9,11-12,16H2,1-4H3,(H,29,31)(H,32,34)
InChIKeyOXVNVBVNBAGYQH-UHFFFAOYSA-N
XLogP4.64
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.64
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-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250966) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-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(C)C)CC3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is OXVNVBVNBAGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4S/c1-17(2)16-37-22-14-20(13-21(28)15-22)24-6-5-23(27(34)32-38(35,36)25-7-10-29-31-25)26(30-24)33-11-8-19(9-12-33)18(3)4/h5-7,10,13-15,17-19H,8-9,11-12,16H2,1-4H3,(H,29,31)(H,32,34).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.64, 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-(4-propan-2-ylpiperidin-1-yl)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).