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

C31H27ClF3N3O — CID 58327806

IUPAC1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1
InChIInChI=1S/C31H27ClF3N3O/c1-20-4-2-5-21(14-20)8-11-29(39)23-7-3-6-22(15-23)24-17-28-30(37-18-24)36-12-13-38(28)19-25-16-26(32)9-10-27(25)31(33,34)35/h2-7,9-10,14-18H,8,11-13,19H2,1H3,(H,36,37)
InChIKeyHIXUQZMCTVNXKR-UHFFFAOYSA-N
MW550.02 g/mol
LogP7.98
Rot. Bonds7

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

1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one (PubChem CID 58327806) has the molecular formula C31H27ClF3N3O and a molecular weight of 550.02 g/mol. Its IUPAC name is 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one
PubChem CID58327806
Molecular FormulaC31H27ClF3N3O
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1
InChIInChI=1S/C31H27ClF3N3O/c1-20-4-2-5-21(14-20)8-11-29(39)23-7-3-6-22(15-23)24-17-28-30(37-18-24)36-12-13-38(28)19-25-16-26(32)9-10-27(25)31(33,34)35/h2-7,9-10,14-18H,8,11-13,19H2,1H3,(H,36,37)
InChIKeyHIXUQZMCTVNXKR-UHFFFAOYSA-N
XLogP7.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46871638
{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-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 46906793
1-[4-(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}pyridin-2-yl)piperazin-1-yl]ethanone
CID 46906794
N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
CID 156906888
3-Chloro-N-[3-(2-pyridinyl)-1-isoquinolinyl]benzamide
CID 1006361
4-chloro-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
CID 14040415
4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}benzoic acid
CID 46906718
Isoquinoline derivative 1
CID 57525223
4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}benzoic acid ethyl ester
CID 46906717
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276571
4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 2741616

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one (CID 58327806) is 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1.
What is the InChIKey of 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is HIXUQZMCTVNXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O/c1-20-4-2-5-21(14-20)8-11-29(39)23-7-3-6-22(15-23)24-17-28-30(37-18-24)36-12-13-38(28)19-25-16-26(32)9-10-27(25)31(33,34)35/h2-7,9-10,14-18H,8,11-13,19H2,1H3,(H,36,37).
What are the key properties of 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one?
1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 550.02 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 58327806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).