4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane

C46H30Cl4F6N8O8 — CID 176688253

About 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane

4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane (PubChem CID 176688253) has the molecular formula C46H30Cl4F6N8O8 and a molecular weight of 1078.59 g/mol. Its IUPAC name is 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane
• PubChem CID: 176688253
• Molecular Formula: C46H30Cl4F6N8O8
• Molecular Weight: 1078.59 g/mol
• Exact Mass: 1076.08
• IUPAC Name: 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane
• SMILES: CC.O=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(Oc2ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c3c(=O)n(Cc4ccccc4OC(F)(F)F)cnc23)c(Cl)c1
• InChI: InChI=1S/C44H24Cl4F6N8O8.C2H6/c45-23-15-28(58-37(48)35(23)63)40(65)60-26-9-10-31(34-32(26)41(66)61(18-56-34)16-20-5-1-3-7-29(20)69-43(49,50)51)68-36-24(46)13-22(14-25(36)47)39(64)59-27-11-12-55-38-33(27)42(67)62(19-57-38)17-21-6-2-4-8-30(21)70-44(52,53)54;1-2/h1-15,18-19,63H,16-17H2,(H,60,65)(H,55,59,64);1-2H3
• InChIKey: SYOIMUHZBOFPSG-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 201.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.59
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane?

The IUPAC name of 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane (CID 176688253) is 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane.

What is the SMILES notation for 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane?

The canonical SMILES for 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane is CC.O=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(Oc2ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c3c(=O)n(Cc4ccccc4OC(F)(F)F)cnc23)c(Cl)c1.

What is the InChIKey of 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane?

The InChIKey is SYOIMUHZBOFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24Cl4F6N8O8.C2H6/c45-23-15-28(58-37(48)35(23)63)40(65)60-26-9-10-31(34-32(26)41(66)61(18-56-34)16-20-5-1-3-7-29(20)69-43(49,50)51)68-36-24(46)13-22(14-25(36)47)39(64)59-27-11-12-55-38-33(27)42(67)62(19-57-38)17-21-6-2-4-8-30(21)70-44(52,53)54;1-2/h1-15,18-19,63H,16-17H2,(H,60,65)(H,55,59,64);1-2H3.

What are the key properties of 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane?

4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane has a molecular weight of 1078.59 g/mol, XLogP of 11.43, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane is sourced from PubChem (CID 176688253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).