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

C30H25ClF3N3O — CID 58327815

IUPAC1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H25ClF3N3O/c31-25-10-11-26(30(32,33)34)24(16-25)19-37-14-13-35-29-27(37)17-23(18-36-29)21-7-4-8-22(15-21)28(38)12-9-20-5-2-1-3-6-20/h1-8,10-11,15-18H,9,12-14,19H2,(H,35,36)
InChIKeyAOTXNSIJFODWBI-UHFFFAOYSA-N
MW536.00 g/mol
LogP7.67
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-phenylpropan-1-one

1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-phenylpropan-1-one (PubChem CID 58327815) has the molecular formula C30H25ClF3N3O and a molecular weight of 536.00 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-phenylpropan-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-phenylpropan-1-one
PubChem CID58327815
Molecular FormulaC30H25ClF3N3O
Molecular Weight536.00 g/mol
Exact Mass535.16
IUPAC Name1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H25ClF3N3O/c31-25-10-11-26(30(32,33)34)24(16-25)19-37-14-13-35-29-27(37)17-23(18-36-29)21-7-4-8-22(15-21)28(38)12-9-20-5-2-1-3-6-20/h1-8,10-11,15-18H,9,12-14,19H2,(H,35,36)
InChIKeyAOTXNSIJFODWBI-UHFFFAOYSA-N
XLogP7.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
LON-WEI-9739a092-2
CID 156906483
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
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
5-(4-chloro-2-methyl-phenyl)-N-[(2S)-8-[6-(dimethylamino)-3-pyridyl]-5-methyl-tetralin-2-yl]pyridine-2-carboxamide
CID 168265069
US12319655, Example 121
CID 168929714

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-phenylpropan-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-phenylpropan-1-one (CID 58327815) is 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-phenylpropan-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-phenylpropan-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-phenylpropan-1-one is O=C(CCc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)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-phenylpropan-1-one?
The InChIKey is AOTXNSIJFODWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O/c31-25-10-11-26(30(32,33)34)24(16-25)19-37-14-13-35-29-27(37)17-23(18-36-29)21-7-4-8-22(15-21)28(38)12-9-20-5-2-1-3-6-20/h1-8,10-11,15-18H,9,12-14,19H2,(H,35,36).
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-phenylpropan-1-one?
1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-phenylpropan-1-one has a molecular weight of 536.00 g/mol, XLogP of 7.67, 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-phenylpropan-1-one is sourced from PubChem (CID 58327815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).