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

C28H34FN5O5S — CID 121250484

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCOCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C1
InChIInChI=1S/C28H34FN5O5S/c1-18(2)16-39-22-13-20(12-21(29)14-22)24-10-9-23(27(31-24)34-11-5-6-19(15-34)17-38-3)28(35)33-40(36,37)26-8-4-7-25(30)32-26/h4,7-10,12-14,18-19H,5-6,11,15-17H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyANEJFKIQWUBPGY-UHFFFAOYSA-N
MW571.68 g/mol
LogP3.88
Rot. Bonds10

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250484) has the molecular formula C28H34FN5O5S and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID121250484
Molecular FormulaC28H34FN5O5S
Molecular Weight571.68 g/mol
Exact Mass571.23
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCOCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C1
InChIInChI=1S/C28H34FN5O5S/c1-18(2)16-39-22-13-20(12-21(29)14-22)24-10-9-23(27(31-24)34-11-5-6-19(15-34)17-38-3)28(35)33-40(36,37)26-8-4-7-25(30)32-26/h4,7-10,12-14,18-19H,5-6,11,15-17H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyANEJFKIQWUBPGY-UHFFFAOYSA-N
XLogP3.88
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.88
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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 121250484) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide is COCC1CCCN(c2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ANEJFKIQWUBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5S/c1-18(2)16-39-22-13-20(12-21(29)14-22)24-10-9-23(27(31-24)34-11-5-6-19(15-34)17-38-3)28(35)33-40(36,37)26-8-4-7-25(30)32-26/h4,7-10,12-14,18-19H,5-6,11,15-17H2,1-3H3,(H2,30,32)(H,33,35).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 3.88, 10 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]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).