(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C40H57F4N6O6P — CID 165043391

About (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 165043391) has the molecular formula C40H57F4N6O6P and a molecular weight of 824.90 g/mol. Its IUPAC name is (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 165043391
• Molecular Formula: C40H57F4N6O6P
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.40
• IUPAC Name: (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OCC1CC2(C1)CC1(CC(F)(F)C1)C2)NC(C)(C)C(=O)OCC1CC2(C1)CC1(CC(F)(F)C1)C2
• InChI: InChI=1S/C40H57F4N6O6P/c1-25(12-50-23-47-29-28(45)6-7-46-30(29)50)56-24-57(53,48-33(2,3)31(51)54-13-26-8-35(9-26)15-37(16-35)19-39(41,42)20-37)49-34(4,5)32(52)55-14-27-10-36(11-27)17-38(18-36)21-40(43,44)22-38/h6-7,23,25-27H,8-22,24H2,1-5H3,(H2,45,46)(H2,48,49,53)/t25-/m1/s1
• InChIKey: AOGJWCYVMLUUNG-RUZDIDTESA-N
• XLogP: 7.60
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 165043391) is (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OCC1CC2(C1)CC1(CC(F)(F)C1)C2)NC(C)(C)C(=O)OCC1CC2(C1)CC1(CC(F)(F)C1)C2.

What is the InChIKey of (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is AOGJWCYVMLUUNG-RUZDIDTESA-N. The full InChI is InChI=1S/C40H57F4N6O6P/c1-25(12-50-23-47-29-28(45)6-7-46-30(29)50)56-24-57(53,48-33(2,3)31(51)54-13-26-8-35(9-26)15-37(16-35)19-39(41,42)20-37)49-34(4,5)32(52)55-14-27-10-36(11-27)17-38(18-36)21-40(43,44)22-38/h6-7,23,25-27H,8-22,24H2,1-5H3,(H2,45,46)(H2,48,49,53)/t25-/m1/s1.

What are the key properties of (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 824.90 g/mol, XLogP of 7.60, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8,8-difluorodispiro[3.1.36.14]decan-2-yl)methyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(8,8-difluorodispiro[3.1.36.14]decan-2-yl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 165043391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).