N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C29H36FN5O4S — CID 121252545

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCCC(C)(C)C3)n2)c1
InChIInChI=1S/C29H36FN5O4S/c1-19(2)17-39-22-15-20(14-21(30)16-22)24-11-10-23(27(32-24)35-13-6-5-12-29(3,4)18-35)28(36)34-40(37,38)26-9-7-8-25(31)33-26/h7-11,14-16,19H,5-6,12-13,17-18H2,1-4H3,(H2,31,33)(H,34,36)
InChIKeyZYDDWTQGSCYYOU-UHFFFAOYSA-N
MW569.70 g/mol
LogP5.03
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121252545) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID121252545
Molecular FormulaC29H36FN5O4S
Molecular Weight569.70 g/mol
Exact Mass569.25
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCCC(C)(C)C3)n2)c1
InChIInChI=1S/C29H36FN5O4S/c1-19(2)17-39-22-15-20(14-21(30)16-22)24-11-10-23(27(32-24)35-13-6-5-12-29(3,4)18-35)28(36)34-40(37,38)26-9-7-8-25(31)33-26/h7-11,14-16,19H,5-6,12-13,17-18H2,1-4H3,(H2,31,33)(H,34,36)
InChIKeyZYDDWTQGSCYYOU-UHFFFAOYSA-N
XLogP5.03
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121252545) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCCC(C)(C)C3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ZYDDWTQGSCYYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-19(2)17-39-22-15-20(14-21(30)16-22)24-11-10-23(27(32-24)35-13-6-5-12-29(3,4)18-35)28(36)34-40(37,38)26-9-7-8-25(31)33-26/h7-11,14-16,19H,5-6,12-13,17-18H2,1-4H3,(H2,31,33)(H,34,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylazepan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121252545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).