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

C29H25ClF3N5O — CID 58327784

IUPAC4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C29H25ClF3N5O/c30-23-8-9-25(29(31,32)33)22(15-23)18-38-14-13-35-27-26(38)16-21(17-37-27)19-4-6-20(7-5-19)28(39)36-12-10-24-3-1-2-11-34-24/h1-9,11,15-17H,10,12-14,18H2,(H,35,37)(H,36,39)
InChIKeyZFQDOAVSTCDOGW-UHFFFAOYSA-N
MW552.00 g/mol
LogP6.22
Rot. Bonds7

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

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 58327784) has the molecular formula C29H25ClF3N5O and a molecular weight of 552.00 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-pyridin-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-pyridin-2-ylethyl)benzamide
PubChem CID58327784
Molecular FormulaC29H25ClF3N5O
Molecular Weight552.00 g/mol
Exact Mass551.17
IUPAC Name4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C29H25ClF3N5O/c30-23-8-9-25(29(31,32)33)22(15-23)18-38-14-13-35-27-26(38)16-21(17-37-27)19-4-6-20(7-5-19)28(39)36-12-10-24-3-1-2-11-34-24/h1-9,11,15-17H,10,12-14,18H2,(H,35,37)(H,36,39)
InChIKeyZFQDOAVSTCDOGW-UHFFFAOYSA-N
XLogP6.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 56.22
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-pyridin-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-pyridin-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-pyridin-2-ylethyl)benzamide (CID 58327784) is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-pyridin-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-pyridin-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-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)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-pyridin-2-ylethyl)benzamide?
The InChIKey is ZFQDOAVSTCDOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O/c30-23-8-9-25(29(31,32)33)22(15-23)18-38-14-13-35-27-26(38)16-21(17-37-27)19-4-6-20(7-5-19)28(39)36-12-10-24-3-1-2-11-34-24/h1-9,11,15-17H,10,12-14,18H2,(H,35,37)(H,36,39).
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-pyridin-2-ylethyl)benzamide?
4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 552.00 g/mol, XLogP of 6.22, 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-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 58327784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).