4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile

C29H15ClF4N6O3 — CID 172537637

IUPAC4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
SMILESCn1c(-c2cc(C#N)ccc2Cl)cc2c(c1=O)c(=O)n(-c1cnc3ccc(F)cn13)c(=O)n2Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H15ClF4N6O3/c1-37-21(17-6-14(10-35)2-4-18(17)30)9-22-25(27(37)41)28(42)40(24-11-36-23-5-3-16(31)13-39(23)24)29(43)38(22)12-15-7-19(32)26(34)20(33)8-15/h2-9,11,13H,12H2,1H3
InChIKeyVCIJFOSHUWUEHN-UHFFFAOYSA-N
MW606.92 g/mol
LogP4.30
Rot. Bonds4

About 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile

4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 172537637) has the molecular formula C29H15ClF4N6O3 and a molecular weight of 606.92 g/mol. Its IUPAC name is 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
PubChem CID172537637
Molecular FormulaC29H15ClF4N6O3
Molecular Weight606.92 g/mol
Exact Mass606.08
IUPAC Name4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
SMILESCn1c(-c2cc(C#N)ccc2Cl)cc2c(c1=O)c(=O)n(-c1cnc3ccc(F)cn13)c(=O)n2Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H15ClF4N6O3/c1-37-21(17-6-14(10-35)2-4-18(17)30)9-22-25(27(37)41)28(42)40(24-11-36-23-5-3-16(31)13-39(23)24)29(43)38(22)12-15-7-19(32)26(34)20(33)8-15/h2-9,11,13H,12H2,1H3
InChIKeyVCIJFOSHUWUEHN-UHFFFAOYSA-N
XLogP4.30
TPSA107.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile (CID 172537637) is 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile is Cn1c(-c2cc(C#N)ccc2Cl)cc2c(c1=O)c(=O)n(-c1cnc3ccc(F)cn13)c(=O)n2Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is VCIJFOSHUWUEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15ClF4N6O3/c1-37-21(17-6-14(10-35)2-4-18(17)30)9-22-25(27(37)41)28(42)40(24-11-36-23-5-3-16(31)13-39(23)24)29(43)38(22)12-15-7-19(32)26(34)20(33)8-15/h2-9,11,13H,12H2,1H3.
What are the key properties of 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?
4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 606.92 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-methyl-2,4,5-trioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 172537637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).