4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile

C26H24F3N5O4 — CID 66686011

IUPAC4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile
SMILESCOn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C#N)cc1)CC2
InChIInChI=1S/C26H24F3N5O4/c1-16(18-5-7-19(8-6-18)26(27,28)29)31-25-32-22-11-12-33(14-21(22)24(36)34(25)37-2)23(35)15-38-20-9-3-17(13-30)4-10-20/h3-10,16H,11-12,14-15H2,1-2H3,(H,31,32)
InChIKeyXYQWZNLPGCRSKQ-UHFFFAOYSA-N
MW527.50 g/mol
LogP3.33
Rot. Bonds7

About 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile

4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile (PubChem CID 66686011) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile
PubChem CID66686011
Molecular FormulaC26H24F3N5O4
Molecular Weight527.50 g/mol
Exact Mass527.18
IUPAC Name4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile
SMILESCOn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C#N)cc1)CC2
InChIInChI=1S/C26H24F3N5O4/c1-16(18-5-7-19(8-6-18)26(27,28)29)31-25-32-22-11-12-33(14-21(22)24(36)34(25)37-2)23(35)15-38-20-9-3-17(13-30)4-10-20/h3-10,16H,11-12,14-15H2,1-2H3,(H,31,32)
InChIKeyXYQWZNLPGCRSKQ-UHFFFAOYSA-N
XLogP3.33
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile (CID 66686011) is 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile is COn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is XYQWZNLPGCRSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-16(18-5-7-19(8-6-18)26(27,28)29)31-25-32-22-11-12-33(14-21(22)24(36)34(25)37-2)23(35)15-38-20-9-3-17(13-30)4-10-20/h3-10,16H,11-12,14-15H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile?
4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 527.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methoxy-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 66686011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).