4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide

C30H26ClF3N4O3S — CID 58327794

IUPAC4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)cc1
InChIInChI=1S/C30H26ClF3N4O3S/c31-24-7-10-26(30(32,33)34)23(15-24)18-38-13-12-36-29-27(38)16-22(17-37-29)20-2-1-3-21(14-20)28(39)11-6-19-4-8-25(9-5-19)42(35,40)41/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37)(H2,35,40,41)
InChIKeyOTVPJLOLPDYBQZ-UHFFFAOYSA-N
MW615.08 g/mol
LogP6.32
Rot. Bonds8

About 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide

4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 58327794) has the molecular formula C30H26ClF3N4O3S and a molecular weight of 615.08 g/mol. Its IUPAC name is 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide
PubChem CID58327794
Molecular FormulaC30H26ClF3N4O3S
Molecular Weight615.08 g/mol
Exact Mass614.14
IUPAC Name4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)cc1
InChIInChI=1S/C30H26ClF3N4O3S/c31-24-7-10-26(30(32,33)34)23(15-24)18-38-13-12-36-29-27(38)16-22(17-37-29)20-2-1-3-21(14-20)28(39)11-6-19-4-8-25(9-5-19)42(35,40)41/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37)(H2,35,40,41)
InChIKeyOTVPJLOLPDYBQZ-UHFFFAOYSA-N
XLogP6.32
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide with MolForge

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Related Compounds

{1-[(5-Chloro-2-trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}piperidin-1-yl-methanone
CID 46906792
4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-chloro-N-ethyl-N-methylbenzenesulfonamide
CID 68293008
4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-chloro-N-methyl-N-propylbenzenesulfonamide
CID 68293185
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172441067
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172452443
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172460560
N-[2-[(7-chloroisoquinolin-4-yl)amino]ethyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172461275
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172465545
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172465711
N-[3-[(7-chloroisoquinolin-4-yl)amino]propyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172469606
N-[2-[(7-chloroisoquinolin-4-yl)amino]ethyl]-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]benzenesulfonamide
CID 172439188
N-[2-[(7-chloroisoquinolin-4-yl)amino]ethyl]-4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzenesulfonamide
CID 172442397

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide (CID 58327794) is 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)cc1.
What is the InChIKey of 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is OTVPJLOLPDYBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3S/c31-24-7-10-26(30(32,33)34)23(15-24)18-38-13-12-36-29-27(38)16-22(17-37-29)20-2-1-3-21(14-20)28(39)11-6-19-4-8-25(9-5-19)42(35,40)41/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37)(H2,35,40,41).
What are the key properties of 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide?
4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 615.08 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 58327794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).