6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one

C50H43F3N14O4 — CID 162608837

About 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one

6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one (PubChem CID 162608837) has the molecular formula C50H43F3N14O4 and a molecular weight of 960.98 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one
• PubChem CID: 162608837
• Molecular Formula: C50H43F3N14O4
• Molecular Weight: 960.98 g/mol
• Exact Mass: 960.35
• IUPAC Name: 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one
• SMILES: COCC(Cc1ccc(C2COc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)nc1-c1nncn1C(C)C(F)(F)F)n1cnnc1-c1cccc(-n2cnc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
• InChI: InChI=1S/C50H43F3N14O4/c1-28(50(51,52)53)65-26-57-62-48(65)45-31(10-13-39(60-45)37-22-71-43-15-12-33(18-36(43)46(37)68)64-20-42(55-24-64)30-8-9-30)16-34(21-70-2)66-27-58-61-47(66)40-4-3-5-44(59-40)67-25-56-38-14-11-32(17-35(38)49(67)69)63-19-41(54-23-63)29-6-7-29/h3-5,10-15,17-20,23-30,34,37H,6-9,16,21-22H2,1-2H3
• InChIKey: NDGIAFZKKKIDMA-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 193.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.98
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one?

The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one (CID 162608837) is 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one.

What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one?

The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one is COCC(Cc1ccc(C2COc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)nc1-c1nncn1C(C)C(F)(F)F)n1cnnc1-c1cccc(-n2cnc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1.

What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one?

The InChIKey is NDGIAFZKKKIDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F3N14O4/c1-28(50(51,52)53)65-26-57-62-48(65)45-31(10-13-39(60-45)37-22-71-43-15-12-33(18-36(43)46(37)68)64-20-42(55-24-64)30-8-9-30)16-34(21-70-2)66-27-58-61-47(66)40-4-3-5-44(59-40)67-25-56-38-14-11-32(17-35(38)49(67)69)63-19-41(54-23-63)29-6-7-29/h3-5,10-15,17-20,23-30,34,37H,6-9,16,21-22H2,1-2H3.

What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one?

6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one has a molecular weight of 960.98 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[6-[6-(4-cyclopropylimidazol-1-yl)-4-oxo-2,3-dihydrochromen-3-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]quinazolin-4-one is sourced from PubChem (CID 162608837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).