4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

C45H44Cl2F3N9O5 — CID 129035473

About 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (PubChem CID 129035473) has the molecular formula C45H44Cl2F3N9O5 and a molecular weight of 918.80 g/mol. Its IUPAC name is 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
• PubChem CID: 129035473
• Molecular Formula: C45H44Cl2F3N9O5
• Molecular Weight: 918.80 g/mol
• Exact Mass: 917.28
• IUPAC Name: 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
• SMILES: COc1nc2ccc(C(O)c3cnc(C)n3C)cc2c(Cl)c1C1CCCC1COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C45H44Cl2F3N9O5/c1-22-10-13-31(23(2)54-22)45(62,35-19-53-57-59(35)5)27-12-15-33-30(17-27)39(47)37(41(61)52-21-44(48,49)50)43(56-33)64-20-26-8-7-9-28(26)36-38(46)29-16-25(11-14-32(29)55-42(36)63-6)40(60)34-18-51-24(3)58(34)4/h10-19,26,28,40,60,62H,7-9,20-21H2,1-6H3,(H,52,61)
• InChIKey: MFIVUQOIJNEQMF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 175.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.80
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The IUPAC name of 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (CID 129035473) is 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

What is the SMILES notation for 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The canonical SMILES for 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is COc1nc2ccc(C(O)c3cnc(C)n3C)cc2c(Cl)c1C1CCCC1COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

The InChIKey is MFIVUQOIJNEQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Cl2F3N9O5/c1-22-10-13-31(23(2)54-22)45(62,35-19-53-57-59(35)5)27-12-15-33-30(17-27)39(47)37(41(61)52-21-44(48,49)50)43(56-33)64-20-26-8-7-9-28(26)36-38(46)29-16-25(11-14-32(29)55-42(36)63-6)40(60)34-18-51-24(3)58(34)4/h10-19,26,28,40,60,62H,7-9,20-21H2,1-6H3,(H,52,61).

What are the key properties of 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?

4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide has a molecular weight of 918.80 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[2-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-2-methoxyquinolin-3-yl]cyclopentyl]methoxy]-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is sourced from PubChem (CID 129035473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).