N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

C24H22F7N3O6S — CID 139313763

IUPACN-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@](c2ccc(OCC(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H22F7N3O6S/c1-41(37,38)12-20(35)33-10-17-16(18-7-6-15(9-32-18)40-22(27)28)8-23(24(29,30)31,34-21(17)36)13-2-4-14(5-3-13)39-11-19(25)26/h2-7,9,19,22H,8,10-12H2,1H3,(H,33,35)(H,34,36)/t23-/m0/s1
InChIKeyWXLPVBAGPFCLDB-QHCPKHFHSA-N
MW613.51 g/mol
LogP3.22
Rot. Bonds11

About N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313763) has the molecular formula C24H22F7N3O6S and a molecular weight of 613.51 g/mol. Its IUPAC name is N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313763
Molecular FormulaC24H22F7N3O6S
Molecular Weight613.51 g/mol
Exact Mass613.11
IUPAC NameN-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@](c2ccc(OCC(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C24H22F7N3O6S/c1-41(37,38)12-20(35)33-10-17-16(18-7-6-15(9-32-18)40-22(27)28)8-23(24(29,30)31,34-21(17)36)13-2-4-14(5-3-13)39-11-19(25)26/h2-7,9,19,22H,8,10-12H2,1H3,(H,33,35)(H,34,36)/t23-/m0/s1
InChIKeyWXLPVBAGPFCLDB-QHCPKHFHSA-N
XLogP3.22
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide with MolForge

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Related Compounds

US10335401, No. I-47
CID 139313440
US10335401, No. I-57
CID 139313558
US10335401, No. I-43
CID 139313628
US10335401, No. I-72
CID 139313748
(2S)-N-cyclopropylsulfonyl-4-(6-methoxypyridin-3-yl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723602
US11072585, Example 45
CID 122516893
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 129010867
5-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-(2-methylsulfonylethyl)pyridine-3-carboxamide;hydrochloride
CID 132253064
US10335401, No. I-45
CID 139313412
US10335401, No. I-31
CID 139313415
US10335401, No. I-19
CID 139313416
US10335401, No. I-100
CID 139313422

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313763) is N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@](c2ccc(OCC(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is WXLPVBAGPFCLDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22F7N3O6S/c1-41(37,38)12-20(35)33-10-17-16(18-7-6-15(9-32-18)40-22(27)28)8-23(24(29,30)31,34-21(17)36)13-2-4-14(5-3-13)39-11-19(25)26/h2-7,9,19,22H,8,10-12H2,1H3,(H,33,35)(H,34,36)/t23-/m0/s1.
What are the key properties of N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 613.51 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-[4-(2,2-difluoroethoxy)phenyl]-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).