[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C40H40F4N10O5 — CID 161234782

About [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 161234782) has the molecular formula C40H40F4N10O5 and a molecular weight of 816.82 g/mol. Its IUPAC name is [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 161234782
• Molecular Formula: C40H40F4N10O5
• Molecular Weight: 816.82 g/mol
• Exact Mass: 816.31
• IUPAC Name: [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1c[nH]c2ncncc12.COC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c2ncncc12.Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO
• InChI: InChI=1S/C20H19F2N5O2.C12H14F2N2O.C8H7N3O2/c1-11-12(3-4-17(25-11)26-8-15-16(9-26)20(15,21)22)6-27-7-14(19(28)29-2)13-5-23-10-24-18(13)27;1-7-8(6-17)2-3-11(15-7)16-4-9-10(5-16)12(9,13)14;1-13-8(12)6-3-10-7-5(6)2-9-4-11-7/h3-5,7,10,15-16H,6,8-9H2,1-2H3;2-3,9-10,17H,4-6H2,1H3;2-4H,1H3,(H,9,10,11)
• InChIKey: UZFOGCAXPANHEN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 177.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.82
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 161234782) is [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1c[nH]c2ncncc12.COC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c2ncncc12.Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.

What is the InChIKey of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is UZFOGCAXPANHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2.C12H14F2N2O.C8H7N3O2/c1-11-12(3-4-17(25-11)26-8-15-16(9-26)20(15,21)22)6-27-7-14(19(28)29-2)13-5-23-10-24-18(13)27;1-7-8(6-17)2-3-11(15-7)16-4-9-10(5-16)12(9,13)14;1-13-8(12)6-3-10-7-5(6)2-9-4-11-7/h3-5,7,10,15-16H,6,8-9H2,1-2H3;2-3,9-10,17H,4-6H2,1H3;2-4H,1H3,(H,9,10,11).

What are the key properties of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 816.82 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 161234782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).