[4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C49H50Cl2F2N12O5 — CID 129314877

About [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 129314877) has the molecular formula C49H50Cl2F2N12O5 and a molecular weight of 995.92 g/mol. Its IUPAC name is [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 129314877
• Molecular Formula: C49H50Cl2F2N12O5
• Molecular Weight: 995.92 g/mol
• Exact Mass: 994.34
• IUPAC Name: [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1C(C2CN(c3nc4ccc(C(O)(c5cnnn5C)c5cnc(C)n5C)cc4c(Cl)c3OC(C)C)C2)C1(F)F
• InChI: InChI=1S/C49H50Cl2F2N12O5/c1-24(2)70-43-41(50)31-17-30(48(67,39-20-56-61-64(39)8)37-18-54-27(5)62(37)6)12-14-35(31)58-45(43)65-21-28(22-65)40-34(49(40,52)53)23-69-44-42(51)32-16-29(11-15-36(32)59-46(44)68-9)47(66,38-19-55-60-63(38)7)33-13-10-25(3)57-26(33)4/h10-20,24,28,34,40,66-67H,21-23H2,1-9H3
• InChIKey: AMIGDOHHHBGCJZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 189.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.92
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 129314877) is [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1C(C2CN(c3nc4ccc(C(O)(c5cnnn5C)c5cnc(C)n5C)cc4c(Cl)c3OC(C)C)C2)C1(F)F.

What is the InChIKey of [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is AMIGDOHHHBGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50Cl2F2N12O5/c1-24(2)70-43-41(50)31-17-30(48(67,39-20-56-61-64(39)8)37-18-54-27(5)62(37)6)12-14-35(31)58-45(43)65-21-28(22-65)40-34(49(40,52)53)23-69-44-42(51)32-16-29(11-15-36(32)59-46(44)68-9)47(66,38-19-55-60-63(38)7)33-13-10-25(3)57-26(33)4/h10-20,24,28,34,40,66-67H,21-23H2,1-9H3.

What are the key properties of [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 995.92 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[3-[1-[4-chloro-6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-propan-2-yloxyquinolin-2-yl]azetidin-3-yl]-2,2-difluorocyclopropyl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 129314877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).