[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

C37H38N10O5 — CID 146346845

About [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (PubChem CID 146346845) has the molecular formula C37H38N10O5 and a molecular weight of 702.78 g/mol. Its IUPAC name is [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• PubChem CID: 146346845
• Molecular Formula: C37H38N10O5
• Molecular Weight: 702.78 g/mol
• Exact Mass: 702.30
• IUPAC Name: [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• SMILES: COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6NC(=O)O)cc(OC)c4n3CC3CN(c4ccnc(C#N)n4)C3)n(CC3CC3)c2n1
• InChI: InChI=1S/C37H38N10O5/c1-51-28-13-24(36(48)46-19-23-5-7-26(46)32(23)43-37(49)50)11-25-33(28)47(18-21-15-44(16-21)30-9-10-39-29(14-38)41-30)35(40-25)27-12-22-6-8-31(52-2)42-34(22)45(27)17-20-3-4-20/h6,8-13,20-21,23,26,32,43H,3-5,7,15-19H2,1-2H3,(H,49,50)/t23-,26-,32-/m1/s1
• InChIKey: FWMKFFVHPQACMU-CZWFEPJWSA-N
• XLogP: 4.15
• TPSA: 176.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The IUPAC name of [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (CID 146346845) is [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

What is the SMILES notation for [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The canonical SMILES for [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6NC(=O)O)cc(OC)c4n3CC3CN(c4ccnc(C#N)n4)C3)n(CC3CC3)c2n1.

What is the InChIKey of [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The InChIKey is FWMKFFVHPQACMU-CZWFEPJWSA-N. The full InChI is InChI=1S/C37H38N10O5/c1-51-28-13-24(36(48)46-19-23-5-7-26(46)32(23)43-37(49)50)11-25-33(28)47(18-21-15-44(16-21)30-9-10-39-29(14-38)41-30)35(40-25)27-12-22-6-8-31(52-2)42-34(22)45(27)17-20-3-4-20/h6,8-13,20-21,23,26,32,43H,3-5,7,15-19H2,1-2H3,(H,49,50)/t23-,26-,32-/m1/s1.

What are the key properties of [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid has a molecular weight of 702.78 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is sourced from PubChem (CID 146346845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).