7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline

C47H38Cl3F3N8O8 — CID 126637694

About 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline

7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline (PubChem CID 126637694) has the molecular formula C47H38Cl3F3N8O8 and a molecular weight of 1006.22 g/mol. Its IUPAC name is 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline.

Molecular Properties

• Compound Name: 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline
• PubChem CID: 126637694
• Molecular Formula: C47H38Cl3F3N8O8
• Molecular Weight: 1006.22 g/mol
• Exact Mass: 1004.18
• IUPAC Name: 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccc3c(Cl)ccnc3c1)O[C@H]2n1c(CC2(C)O[C@@H]3[C@H](O2)[C@@H](COc2ccc4ccc(C(F)(F)F)nc4c2)O[C@H]3n2ccc3c(Cl)ncnc32)cc2c(Cl)ncnc21
• InChI: InChI=1S/C47H38Cl3F3N8O8/c1-45(2)66-35-32(18-63-25-7-8-26-29(48)10-12-54-31(26)16-25)65-44(38(35)67-45)61-23(14-28-40(50)56-21-58-42(28)61)17-46(3)68-36-33(19-62-24-6-4-22-5-9-34(47(51,52)53)59-30(22)15-24)64-43(37(36)69-46)60-13-11-27-39(49)55-20-57-41(27)60/h4-16,20-21,32-33,35-38,43-44H,17-19H2,1-3H3/t32-,33-,35-,36-,37-,38-,43-,44-,46?/m1/s1
• InChIKey: IDQVAFFCDILMJL-VOLABWNHSA-N
• XLogP: 9.47
• TPSA: 161.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.22
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline?

The IUPAC name of 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline (CID 126637694) is 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline.

What is the SMILES notation for 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline?

The canonical SMILES for 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccc3c(Cl)ccnc3c1)O[C@H]2n1c(CC2(C)O[C@@H]3[C@H](O2)[C@@H](COc2ccc4ccc(C(F)(F)F)nc4c2)O[C@H]3n2ccc3c(Cl)ncnc32)cc2c(Cl)ncnc21.

What is the InChIKey of 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline?

The InChIKey is IDQVAFFCDILMJL-VOLABWNHSA-N. The full InChI is InChI=1S/C47H38Cl3F3N8O8/c1-45(2)66-35-32(18-63-25-7-8-26-29(48)10-12-54-31(26)16-25)65-44(38(35)67-45)61-23(14-28-40(50)56-21-58-42(28)61)17-46(3)68-36-33(19-62-24-6-4-22-5-9-34(47(51,52)53)59-30(22)15-24)64-43(37(36)69-46)60-13-11-27-39(49)55-20-57-41(27)60/h4-16,20-21,32-33,35-38,43-44H,17-19H2,1-3H3/t32-,33-,35-,36-,37-,38-,43-,44-,46?/m1/s1.

What are the key properties of 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline?

7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline has a molecular weight of 1006.22 g/mol, XLogP of 9.47, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aR,4R,6R,6aR)-4-[6-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methyl-6-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methyl]-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline is sourced from PubChem (CID 126637694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).