2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide

C28H23ClF3N5O — CID 67092229

IUPAC2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2
InChIInChI=1S/C28H23ClF3N5O/c29-21-7-8-24(28(30,31)32)20(12-21)17-37-11-10-34-26-25(37)13-19(16-35-26)22-5-1-2-6-23(22)27(38)36-15-18-4-3-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38)
InChIKeyKIPKWJYMZLCXAB-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.18
Rot. Bonds6

About 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 67092229) has the molecular formula C28H23ClF3N5O and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID67092229
Molecular FormulaC28H23ClF3N5O
Molecular Weight537.97 g/mol
Exact Mass537.15
IUPAC Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2
InChIInChI=1S/C28H23ClF3N5O/c29-21-7-8-24(28(30,31)32)20(12-21)17-37-11-10-34-26-25(37)13-19(16-35-26)22-5-1-2-6-23(22)27(38)36-15-18-4-3-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38)
InChIKeyKIPKWJYMZLCXAB-UHFFFAOYSA-N
XLogP6.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 67091756
4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 58327890
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 67092243
N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 67092230
4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide
CID 58327922
1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-N-(naphthalen-1-ylmethyl)methanamine
CID 143576078
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 58327791
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58327946
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide
CID 134291964
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide
CID 67092088
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide
CID 67092266
1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
CID 67091900

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 67092229) is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2.
What is the InChIKey of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KIPKWJYMZLCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O/c29-21-7-8-24(28(30,31)32)20(12-21)17-37-11-10-34-26-25(37)13-19(16-35-26)22-5-1-2-6-23(22)27(38)36-15-18-4-3-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38).
What are the key properties of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide?
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 537.97 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 67092229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).