9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

C56H40BClF6N10O6 — CID 159329802

IUPAC9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
SMILESCC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C25H14F3N5O2.C17H8ClF3N4O2.C14H18BNO2/c26-25(27,28)15-4-2-5-16(10-15)33-22-17(23(34)32-24(33)35)12-30-20-8-7-19(31-21(20)22)14-9-13-3-1-6-18(13)29-11-14;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h1-5,7-12H,6H2,(H,32,34,35);1-7H,(H,24,26,27);5-6,8-9H,7H2,1-4H3
InChIKeyLEVHQFYEJZJKDQ-UHFFFAOYSA-N
MW1109.25 g/mol
LogP9.52
Rot. Bonds4

About 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (PubChem CID 159329802) has the molecular formula C56H40BClF6N10O6 and a molecular weight of 1109.25 g/mol. Its IUPAC name is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
PubChem CID159329802
Molecular FormulaC56H40BClF6N10O6
Molecular Weight1109.25 g/mol
Exact Mass1108.28
IUPAC Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
SMILESCC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C25H14F3N5O2.C17H8ClF3N4O2.C14H18BNO2/c26-25(27,28)15-4-2-5-16(10-15)33-22-17(23(34)32-24(33)35)12-30-20-8-7-19(31-21(20)22)14-9-13-3-1-6-18(13)29-11-14;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h1-5,7-12H,6H2,(H,32,34,35);1-7H,(H,24,26,27);5-6,8-9H,7H2,1-4H3
InChIKeyLEVHQFYEJZJKDQ-UHFFFAOYSA-N
XLogP9.52
TPSA205.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.25
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine with MolForge

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Related Compounds

9-(6-Methylpyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73437951
9-(6-Methylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438102
9-Quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438482
9-Chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 90077549
9-chloro-1-(3-(trifluoromethyl)phenyl)pyrimidino [5,4-c][1,5]naphthyridine-2,4(1H,3H)-dione
CID 90077584
9-[6-(2-Oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 149389246
9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 149390217
9-(2-Aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157140695
9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157990128
9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;methane;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide;tetrakis(triphenylphosphane)
CID 158219000
bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride
CID 158956889
9-[6-(2-Oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 159349376

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (CID 159329802) is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The canonical SMILES for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12.
What is the InChIKey of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The InChIKey is LEVHQFYEJZJKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O2.C17H8ClF3N4O2.C14H18BNO2/c26-25(27,28)15-4-2-5-16(10-15)33-22-17(23(34)32-24(33)35)12-30-20-8-7-19(31-21(20)22)14-9-13-3-1-6-18(13)29-11-14;18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h1-5,7-12H,6H2,(H,32,34,35);1-7H,(H,24,26,27);5-6,8-9H,7H2,1-4H3.
What are the key properties of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine has a molecular weight of 1109.25 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 159329802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).