[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C35H35N9O2S — CID 166493654

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493654) has the molecular formula C35H35N9O2S and a molecular weight of 645.79 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166493654
• Molecular Formula: C35H35N9O2S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.26
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(-c6nnc(N)s6)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H35N9O2S/c1-42-30-25(13-23(15-28(30)46-2)34(45)44-17-22-10-12-26(44)29(22)36)39-32(42)27-14-21-9-11-24(38-31(21)43(27)16-18-3-4-18)19-5-7-20(8-6-19)33-40-41-35(37)47-33/h5-9,11,13-15,18,22,26,29H,3-4,10,12,16-17,36H2,1-2H3,(H2,37,41)/t22-,26-,29-/m1/s1
• InChIKey: AEGMUFLNOHHCDZ-HTVKSSQMSA-N
• XLogP: 5.34
• TPSA: 143.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493654) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(-c6nnc(N)s6)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is AEGMUFLNOHHCDZ-HTVKSSQMSA-N. The full InChI is InChI=1S/C35H35N9O2S/c1-42-30-25(13-23(15-28(30)46-2)34(45)44-17-22-10-12-26(44)29(22)36)39-32(42)27-14-21-9-11-24(38-31(21)43(27)16-18-3-4-18)19-5-7-20(8-6-19)33-40-41-35(37)47-33/h5-9,11,13-15,18,22,26,29H,3-4,10,12,16-17,36H2,1-2H3,(H2,37,41)/t22-,26-,29-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 645.79 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).