N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide

C31H25F3N4O4S — CID 129129750

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
SMILESCc1cc(=O)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(S(N)(=O)=O)c2)c2ccccc12
InChIInChI=1S/C31H25F3N4O4S/c1-18-11-30(40)38(27-7-3-2-5-23(18)27)17-29(39)37-26(14-19-12-21(32)16-22(33)13-19)31-24(6-4-10-36-31)20-8-9-25(34)28(15-20)43(35,41)42/h2-13,15-16,26H,14,17H2,1H3,(H,37,39)(H2,35,41,42)/t26-/m0/s1
InChIKeyFCBVIXIDAHHTMK-SANMLTNESA-N
MW606.63 g/mol
LogP4.54
Rot. Bonds8

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide (PubChem CID 129129750) has the molecular formula C31H25F3N4O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
PubChem CID129129750
Molecular FormulaC31H25F3N4O4S
Molecular Weight606.63 g/mol
Exact Mass606.15
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
SMILESCc1cc(=O)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(S(N)(=O)=O)c2)c2ccccc12
InChIInChI=1S/C31H25F3N4O4S/c1-18-11-30(40)38(27-7-3-2-5-23(18)27)17-29(39)37-26(14-19-12-21(32)16-22(33)13-19)31-24(6-4-10-36-31)20-8-9-25(34)28(15-20)43(35,41)42/h2-13,15-16,26H,14,17H2,1H3,(H,37,39)(H2,35,41,42)/t26-/m0/s1
InChIKeyFCBVIXIDAHHTMK-SANMLTNESA-N
XLogP4.54
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-acetyl-2-methylindol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide
CID 78035823
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162808
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204469
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78024310
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 162163044
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186840
2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78035714
5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204380
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 90168103
5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162606

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide (CID 129129750) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide is Cc1cc(=O)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(S(N)(=O)=O)c2)c2ccccc12.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide?
The InChIKey is FCBVIXIDAHHTMK-SANMLTNESA-N. The full InChI is InChI=1S/C31H25F3N4O4S/c1-18-11-30(40)38(27-7-3-2-5-23(18)27)17-29(39)37-26(14-19-12-21(32)16-22(33)13-19)31-24(6-4-10-36-31)20-8-9-25(34)28(15-20)43(35,41)42/h2-13,15-16,26H,14,17H2,1H3,(H,37,39)(H2,35,41,42)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide has a molecular weight of 606.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide is sourced from PubChem (CID 129129750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).