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

C31H26F2N4O6S — CID 66710342

IUPAC6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)cn2)cc1
InChIInChI=1S/C31H26F2N4O6S/c1-44(41,42)24-7-5-23(6-8-24)43-28-11-4-22(18-35-28)36-30(39)20-2-10-27(34-17-20)31(40)37-14-12-19(13-15-37)29(38)25-9-3-21(32)16-26(25)33/h2-11,16-19H,12-15H2,1H3,(H,36,39)
InChIKeyYJVUDJAYUHJDRZ-UHFFFAOYSA-N
MW620.63 g/mol
LogP4.94
Rot. Bonds8

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

6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 66710342) has the molecular formula C31H26F2N4O6S and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide
PubChem CID66710342
Molecular FormulaC31H26F2N4O6S
Molecular Weight620.63 g/mol
Exact Mass620.15
IUPAC Name6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)cn2)cc1
InChIInChI=1S/C31H26F2N4O6S/c1-44(41,42)24-7-5-23(6-8-24)43-28-11-4-22(18-35-28)36-30(39)20-2-10-27(34-17-20)31(40)37-14-12-19(13-15-37)29(38)25-9-3-21(32)16-26(25)33/h2-11,16-19H,12-15H2,1H3,(H,36,39)
InChIKeyYJVUDJAYUHJDRZ-UHFFFAOYSA-N
XLogP4.94
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide (CID 66710342) is 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)nc3)cn2)cc1.
What is the InChIKey of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is YJVUDJAYUHJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O6S/c1-44(41,42)24-7-5-23(6-8-24)43-28-11-4-22(18-35-28)36-30(39)20-2-10-27(34-17-20)31(40)37-14-12-19(13-15-37)29(38)25-9-3-21(32)16-26(25)33/h2-11,16-19H,12-15H2,1H3,(H,36,39).
What are the key properties of 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide?
6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-methylsulfonylphenoxy)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).