4-[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 58327890

IUPAC4-[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)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C28H23ClF3N5O/c29-23-7-8-24(28(30,31)32)22(12-23)17-37-11-10-34-26-25(37)13-21(16-35-26)19-3-5-20(6-4-19)27(38)36-15-18-2-1-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38)
InChIKeyVIRRDNMXZAUYFJ-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.18
Rot. Bonds6

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

4-[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 58327890) has the molecular formula C28H23ClF3N5O and a molecular weight of 537.97 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-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID58327890
Molecular FormulaC28H23ClF3N5O
Molecular Weight537.97 g/mol
Exact Mass537.15
IUPAC Name4-[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)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C28H23ClF3N5O/c29-23-7-8-24(28(30,31)32)22(12-23)17-37-11-10-34-26-25(37)13-21(16-35-26)19-3-5-20(6-4-19)27(38)36-15-18-2-1-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38)
InChIKeyVIRRDNMXZAUYFJ-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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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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)benzamide (CID 58327890) is 4-[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 4-[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 4-[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)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-(pyridin-3-ylmethyl)benzamide?
The InChIKey is VIRRDNMXZAUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O/c29-23-7-8-24(28(30,31)32)22(12-23)17-37-11-10-34-26-25(37)13-21(16-35-26)19-3-5-20(6-4-19)27(38)36-15-18-2-1-9-33-14-18/h1-9,12-14,16H,10-11,15,17H2,(H,34,35)(H,36,38).
What are the key properties of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)benzamide?
4-[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 4-[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 58327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).