N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C27H31FN4O6S — CID 121250688

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCCC1(COc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)COC1
InChIInChI=1S/C27H31FN4O6S/c1-4-27(14-36-15-27)16-38-26-21(25(33)32-39(34,35)24-7-5-6-23(29)31-24)8-9-22(30-26)18-10-19(28)12-20(11-18)37-13-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyMWRJTXXTWMHLGO-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.82
Rot. Bonds11

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250688) has the molecular formula C27H31FN4O6S and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID121250688
Molecular FormulaC27H31FN4O6S
Molecular Weight558.63 g/mol
Exact Mass558.19
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCCC1(COc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)COC1
InChIInChI=1S/C27H31FN4O6S/c1-4-27(14-36-15-27)16-38-26-21(25(33)32-39(34,35)24-7-5-6-23(29)31-24)8-9-22(30-26)18-10-19(28)12-20(11-18)37-13-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyMWRJTXXTWMHLGO-UHFFFAOYSA-N
XLogP3.82
TPSA142.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250688) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CCC1(COc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)COC1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is MWRJTXXTWMHLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6S/c1-4-27(14-36-15-27)16-38-26-21(25(33)32-39(34,35)24-7-5-6-23(29)31-24)8-9-22(30-26)18-10-19(28)12-20(11-18)37-13-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31)(H,32,33).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(3-ethyloxetan-3-yl)methoxy]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).