[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H32FN5O3S — CID 163527802

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 163527802) has the molecular formula C32H32FN5O3S and a molecular weight of 585.71 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-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-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 163527802
• Molecular Formula: C32H32FN5O3S
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5ccc(O)c(F)c5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H32FN5O3S/c1-36-30-22(10-19(11-26(30)41-2)32(40)38-14-18-5-7-23(38)28(18)34)35-31(36)24-12-27-29(37(24)13-16-3-4-16)20(15-42-27)17-6-8-25(39)21(33)9-17/h6,8-12,15-16,18,23,28,39H,3-5,7,13-14,34H2,1-2H3/t18-,23-,28-/m1/s1
• InChIKey: DQGUPMKNSOTKRJ-GSDGAUQMSA-N
• XLogP: 5.75
• TPSA: 98.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-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-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 163527802) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-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-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-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-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5ccc(O)c(F)c5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is DQGUPMKNSOTKRJ-GSDGAUQMSA-N. The full InChI is InChI=1S/C32H32FN5O3S/c1-36-30-22(10-19(11-26(30)41-2)32(40)38-14-18-5-7-23(38)28(18)34)35-31(36)24-12-27-29(37(24)13-16-3-4-16)20(15-42-27)17-6-8-25(39)21(33)9-17/h6,8-12,15-16,18,23,28,39H,3-5,7,13-14,34H2,1-2H3/t18-,23-,28-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 585.71 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 163527802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).