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

C30H26ClF3N4O3S — CID 67091587

IUPAC2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C30H26ClF3N4O3S/c1-42(40,41)23-9-6-19(7-10-23)16-37-29(39)25-5-3-2-4-24(25)20-15-27-28(36-17-20)35-12-13-38(27)18-21-14-22(31)8-11-26(21)30(32,33)34/h2-11,14-15,17H,12-13,16,18H2,1H3,(H,35,36)(H,37,39)
InChIKeyVABYPQXQDQWXER-UHFFFAOYSA-N
MW615.08 g/mol
LogP6.19
Rot. Bonds7

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

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide (PubChem CID 67091587) has the molecular formula C30H26ClF3N4O3S and a molecular weight of 615.08 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-[(4-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
PubChem CID67091587
Molecular FormulaC30H26ClF3N4O3S
Molecular Weight615.08 g/mol
Exact Mass614.14
IUPAC Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C30H26ClF3N4O3S/c1-42(40,41)23-9-6-19(7-10-23)16-37-29(39)25-5-3-2-4-24(25)20-15-27-28(36-17-20)35-12-13-38(27)18-21-14-22(31)8-11-26(21)30(32,33)34/h2-11,14-15,17H,12-13,16,18H2,1H3,(H,35,36)(H,37,39)
InChIKeyVABYPQXQDQWXER-UHFFFAOYSA-N
XLogP6.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-[(4-methylsulfonylphenyl)methyl]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-[(4-methylsulfonylphenyl)methyl]benzamide (CID 67091587) is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]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-[(4-methylsulfonylphenyl)methyl]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-[(4-methylsulfonylphenyl)methyl]benzamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.
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-[(4-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is VABYPQXQDQWXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3S/c1-42(40,41)23-9-6-19(7-10-23)16-37-29(39)25-5-3-2-4-24(25)20-15-27-28(36-17-20)35-12-13-38(27)18-21-14-22(31)8-11-26(21)30(32,33)34/h2-11,14-15,17H,12-13,16,18H2,1H3,(H,35,36)(H,37,39).
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-[(4-methylsulfonylphenyl)methyl]benzamide?
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 615.08 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 67091587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).