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N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide

C27H31FN4O5S — CID 121250478

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OC3CCC(C)C3)n2)c1
InChIInChI=1S/C27H31FN4O5S/c1-16(2)15-36-21-13-18(12-19(28)14-21)23-10-9-22(27(30-23)37-20-8-7-17(3)11-20)26(33)32-38(34,35)25-6-4-5-24(29)31-25/h4-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyHIFAMVHYIBYWID-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.59
Rot. Bonds9

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide (PubChem CID 121250478) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide
PubChem CID121250478
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OC3CCC(C)C3)n2)c1
InChIInChI=1S/C27H31FN4O5S/c1-16(2)15-36-21-13-18(12-19(28)14-21)23-10-9-22(27(30-23)37-20-8-7-17(3)11-20)26(33)32-38(34,35)25-6-4-5-24(29)31-25/h4-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyHIFAMVHYIBYWID-UHFFFAOYSA-N
XLogP4.59
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.59
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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide (CID 121250478) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OC3CCC(C)C3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide?
The InChIKey is HIFAMVHYIBYWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-16(2)15-36-21-13-18(12-19(28)14-21)23-10-9-22(27(30-23)37-20-8-7-17(3)11-20)26(33)32-38(34,35)25-6-4-5-24(29)31-25/h4-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-3H3,(H2,29,31)(H,32,33).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 4.59, 9 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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxypyridine-3-carboxamide is sourced from PubChem (CID 121250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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