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

C30H26ClF3N4O2 — CID 67091925

IUPAC3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1
InChIInChI=1S/C30H26ClF3N4O2/c1-40-25-7-2-4-19(12-25)16-37-29(39)21-6-3-5-20(13-21)22-15-27-28(36-17-22)35-10-11-38(27)18-23-14-24(31)8-9-26(23)30(32,33)34/h2-9,12-15,17H,10-11,16,18H2,1H3,(H,35,36)(H,37,39)
InChIKeyZZPBWWMCINWMEH-UHFFFAOYSA-N
MW567.01 g/mol
LogP6.79
Rot. Bonds7

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

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 67091925) has the molecular formula C30H26ClF3N4O2 and a molecular weight of 567.01 g/mol. Its IUPAC name is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID67091925
Molecular FormulaC30H26ClF3N4O2
Molecular Weight567.01 g/mol
Exact Mass566.17
IUPAC Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1
InChIInChI=1S/C30H26ClF3N4O2/c1-40-25-7-2-4-19(12-25)16-37-29(39)21-6-3-5-20(13-21)22-15-27-28(36-17-22)35-10-11-38(27)18-23-14-24(31)8-9-26(23)30(32,33)34/h2-9,12-15,17H,10-11,16,18H2,1H3,(H,35,36)(H,37,39)
InChIKeyZZPBWWMCINWMEH-UHFFFAOYSA-N
XLogP6.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 67091925) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)c1.
What is the InChIKey of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is ZZPBWWMCINWMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O2/c1-40-25-7-2-4-19(12-25)16-37-29(39)21-6-3-5-20(13-21)22-15-27-28(36-17-22)35-10-11-38(27)18-23-14-24(31)8-9-26(23)30(32,33)34/h2-9,12-15,17H,10-11,16,18H2,1H3,(H,35,36)(H,37,39).
What are the key properties of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 567.01 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 67091925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).