2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C27H32FN5O4S — CID 121250865

IUPAC2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC4(CCC4)CC3)n2)c1
InChIInChI=1S/C27H32FN5O4S/c1-18(2)17-37-21-15-19(14-20(28)16-21)23-5-4-22(26(34)32-38(35,36)24-6-11-29-31-24)25(30-23)33-12-9-27(10-13-33)7-3-8-27/h4-6,11,14-16,18H,3,7-10,12-13,17H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyYVJMLCDDIGHQGV-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.53
Rot. Bonds8

About 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121250865) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121250865
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC4(CCC4)CC3)n2)c1
InChIInChI=1S/C27H32FN5O4S/c1-18(2)17-37-21-15-19(14-20(28)16-21)23-5-4-22(26(34)32-38(35,36)24-6-11-29-31-24)25(30-23)33-12-9-27(10-13-33)7-3-8-27/h4-6,11,14-16,18H,3,7-10,12-13,17H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyYVJMLCDDIGHQGV-UHFFFAOYSA-N
XLogP4.53
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121250865) is 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC4(CCC4)CC3)n2)c1.
What is the InChIKey of 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is YVJMLCDDIGHQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-18(2)17-37-21-15-19(14-20(28)16-21)23-5-4-22(26(34)32-38(35,36)24-6-11-29-31-24)25(30-23)33-12-9-27(10-13-33)7-3-8-27/h4-6,11,14-16,18H,3,7-10,12-13,17H2,1-2H3,(H,29,31)(H,32,34).
What are the key properties of 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azaspiro[3.5]nonan-7-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121250865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).