4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile

C26H17ClF3N7O3 — CID 172537731

IUPAC4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile
SMILESCOc1nc2c(=O)n(Cc3ncn(C)n3)c(=O)n(Cc3cc(F)c(F)c(F)c3)c2cc1-c1cc(C#N)ccc1Cl
InChIInChI=1S/C26H17ClF3N7O3/c1-35-12-32-21(34-35)11-37-25(38)23-20(36(26(37)39)10-14-6-18(28)22(30)19(29)7-14)8-16(24(33-23)40-2)15-5-13(9-31)3-4-17(15)27/h3-8,12H,10-11H2,1-2H3
InChIKeyVVZWQICAJAZBMF-UHFFFAOYSA-N
MW567.92 g/mol
LogP3.40
Rot. Bonds6

About 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile

4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile (PubChem CID 172537731) has the molecular formula C26H17ClF3N7O3 and a molecular weight of 567.92 g/mol. Its IUPAC name is 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile
PubChem CID172537731
Molecular FormulaC26H17ClF3N7O3
Molecular Weight567.92 g/mol
Exact Mass567.10
IUPAC Name4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile
SMILESCOc1nc2c(=O)n(Cc3ncn(C)n3)c(=O)n(Cc3cc(F)c(F)c(F)c3)c2cc1-c1cc(C#N)ccc1Cl
InChIInChI=1S/C26H17ClF3N7O3/c1-35-12-32-21(34-35)11-37-25(38)23-20(36(26(37)39)10-14-6-18(28)22(30)19(29)7-14)8-16(24(33-23)40-2)15-5-13(9-31)3-4-17(15)27/h3-8,12H,10-11H2,1-2H3
InChIKeyVVZWQICAJAZBMF-UHFFFAOYSA-N
XLogP3.40
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.92
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile (CID 172537731) is 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile is COc1nc2c(=O)n(Cc3ncn(C)n3)c(=O)n(Cc3cc(F)c(F)c(F)c3)c2cc1-c1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is VVZWQICAJAZBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N7O3/c1-35-12-32-21(34-35)11-37-25(38)23-20(36(26(37)39)10-14-6-18(28)22(30)19(29)7-14)8-16(24(33-23)40-2)15-5-13(9-31)3-4-17(15)27/h3-8,12H,10-11H2,1-2H3.
What are the key properties of 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile?
4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 567.92 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 172537731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).