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

C28H24ClF3N4OS — CID 58327867

IUPAC4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCCc1cccs1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C28H24ClF3N4OS/c29-22-7-8-24(28(30,31)32)21(14-22)17-36-12-11-33-26-25(36)15-20(16-35-26)18-3-5-19(6-4-18)27(37)34-10-9-23-2-1-13-38-23/h1-8,13-16H,9-12,17H2,(H,33,35)(H,34,37)
InChIKeyWKNVJRGJGDAPQQ-UHFFFAOYSA-N
MW557.04 g/mol
LogP6.89
Rot. Bonds7

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

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 58327867) has the molecular formula C28H24ClF3N4OS and a molecular weight of 557.04 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID58327867
Molecular FormulaC28H24ClF3N4OS
Molecular Weight557.04 g/mol
Exact Mass556.13
IUPAC Name4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCCc1cccs1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C28H24ClF3N4OS/c29-22-7-8-24(28(30,31)32)21(14-22)17-36-12-11-33-26-25(36)15-20(16-35-26)18-3-5-19(6-4-18)27(37)34-10-9-23-2-1-13-38-23/h1-8,13-16H,9-12,17H2,(H,33,35)(H,34,37)
InChIKeyWKNVJRGJGDAPQQ-UHFFFAOYSA-N
XLogP6.89
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.04
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide (CID 58327867) is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide is O=C(NCCc1cccs1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is WKNVJRGJGDAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4OS/c29-22-7-8-24(28(30,31)32)21(14-22)17-36-12-11-33-26-25(36)15-20(16-35-26)18-3-5-19(6-4-18)27(37)34-10-9-23-2-1-13-38-23/h1-8,13-16H,9-12,17H2,(H,33,35)(H,34,37).
What are the key properties of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide?
4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 557.04 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 58327867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).