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

C28H25F5N4O6S — CID 139313422

IUPACN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCn1ccc(-c2ccc([C@]3(C(F)(F)F)CC(c4ccc(OC(F)F)cn4)=C(CNC(=O)CS(C)(=O)=O)C(=O)N3)cc2)cc1=O
InChIInChI=1S/C28H25F5N4O6S/c1-37-10-9-17(11-24(37)39)16-3-5-18(6-4-16)27(28(31,32)33)12-20(22-8-7-19(13-34-22)43-26(29)30)21(25(40)36-27)14-35-23(38)15-44(2,41)42/h3-11,13,26H,12,14-15H2,1-2H3,(H,35,38)(H,36,40)/t27-/m0/s1
InChIKeyBPPNXORWPBTGKA-MHZLTWQESA-N
MW640.59 g/mol
LogP2.94
Rot. Bonds9

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

N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313422) has the molecular formula C28H25F5N4O6S and a molecular weight of 640.59 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313422
Molecular FormulaC28H25F5N4O6S
Molecular Weight640.59 g/mol
Exact Mass640.14
IUPAC NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCn1ccc(-c2ccc([C@]3(C(F)(F)F)CC(c4ccc(OC(F)F)cn4)=C(CNC(=O)CS(C)(=O)=O)C(=O)N3)cc2)cc1=O
InChIInChI=1S/C28H25F5N4O6S/c1-37-10-9-17(11-24(37)39)16-3-5-18(6-4-16)27(28(31,32)33)12-20(22-8-7-19(13-34-22)43-26(29)30)21(25(40)36-27)14-35-23(38)15-44(2,41)42/h3-11,13,26H,12,14-15H2,1-2H3,(H,35,38)(H,36,40)/t27-/m0/s1
InChIKeyBPPNXORWPBTGKA-MHZLTWQESA-N
XLogP2.94
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-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
US10335401, No. I-19
CID 139313416
US10335401, No. I-28
CID 139313427
US10335401, No. I-37
CID 139313432
US10335401, No. I-44
CID 139313435
US10335401, No. I-80
CID 139313436
US10335401, No. I-73
CID 139313438
US10335401, No. I-23
CID 139313439
US10335401, No. I-102
CID 139313441

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313422) is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is Cn1ccc(-c2ccc([C@]3(C(F)(F)F)CC(c4ccc(OC(F)F)cn4)=C(CNC(=O)CS(C)(=O)=O)C(=O)N3)cc2)cc1=O.
What is the InChIKey of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is BPPNXORWPBTGKA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F5N4O6S/c1-37-10-9-17(11-24(37)39)16-3-5-18(6-4-16)27(28(31,32)33)12-20(22-8-7-19(13-34-22)43-26(29)30)21(25(40)36-27)14-35-23(38)15-44(2,41)42/h3-11,13,26H,12,14-15H2,1-2H3,(H,35,38)(H,36,40)/t27-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 640.59 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).