[(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone

C31H36FN5O2 — CID 159559548

About [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone

[(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (PubChem CID 159559548) has the molecular formula C31H36FN5O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 159559548
• Molecular Formula: C31H36FN5O2
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.29
• IUPAC Name: [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
• SMILES: Cn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCC[C@@H]4C3)cc(F)c21
• InChI: InChI=1S/C31H36FN5O2/c1-31(2,39)26-10-9-20-15-25(37(28(20)34-26)16-18-7-8-18)29-33-24-14-22(13-23(32)27(24)35(29)3)30(38)36-12-11-19-5-4-6-21(19)17-36/h9-10,13-15,18-19,21,39H,4-8,11-12,16-17H2,1-3H3/t19-,21+/m0/s1
• InChIKey: MGKUIBYRUWGFKD-PZJWPPBQSA-N
• XLogP: 5.63
• TPSA: 76.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (CID 159559548) is [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCC[C@@H]4C3)cc(F)c21.

What is the InChIKey of [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is MGKUIBYRUWGFKD-PZJWPPBQSA-N. The full InChI is InChI=1S/C31H36FN5O2/c1-31(2,39)26-10-9-20-15-25(37(28(20)34-26)16-18-7-8-18)29-33-24-14-22(13-23(32)27(24)35(29)3)30(38)36-12-11-19-5-4-6-21(19)17-36/h9-10,13-15,18-19,21,39H,4-8,11-12,16-17H2,1-3H3/t19-,21+/m0/s1.

What are the key properties of [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?

[(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 529.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7aS)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 159559548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).