N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

C30H27FN4O6S — CID 66710252

IUPACN-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)nc3)CC2)cc1
InChIInChI=1S/C30H27FN4O6S/c1-42(38,39)26-10-8-23(9-11-26)40-25-14-16-35(17-15-25)30(37)20-2-12-27(32-18-20)29(36)34-22-5-13-28(33-19-22)41-24-6-3-21(31)4-7-24/h2-13,18-19,25H,14-17H2,1H3,(H,34,36)
InChIKeyXWWJYYIIEPOVPR-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.75
Rot. Bonds8

About N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710252) has the molecular formula C30H27FN4O6S and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710252
Molecular FormulaC30H27FN4O6S
Molecular Weight590.63 g/mol
Exact Mass590.16
IUPAC NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)nc3)CC2)cc1
InChIInChI=1S/C30H27FN4O6S/c1-42(38,39)26-10-8-23(9-11-26)40-25-14-16-35(17-15-25)30(37)20-2-12-27(32-18-20)29(36)34-22-5-13-28(33-19-22)41-24-6-3-21(31)4-7-24/h2-13,18-19,25H,14-17H2,1H3,(H,34,36)
InChIKeyXWWJYYIIEPOVPR-UHFFFAOYSA-N
XLogP4.75
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710252) is N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)nc3)CC2)cc1.
What is the InChIKey of N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is XWWJYYIIEPOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6S/c1-42(38,39)26-10-8-23(9-11-26)40-25-14-16-35(17-15-25)30(37)20-2-12-27(32-18-20)29(36)34-22-5-13-28(33-19-22)41-24-6-3-21(31)4-7-24/h2-13,18-19,25H,14-17H2,1H3,(H,34,36).
What are the key properties of N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).