[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone

C28H31FN6O3 — CID 129237423

About [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129237423) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129237423
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)cc(OC(O)F)c21
• InChI: InChI=1S/C28H31FN6O3/c1-33-24-20(32-26(33)22-12-18-3-2-8-31-25(18)35(22)14-16-4-5-16)11-19(13-23(24)38-28(29)37)27(36)34-10-7-17-6-9-30-21(17)15-34/h2-3,8,11-13,16-17,21,28,30,37H,4-7,9-10,14-15H2,1H3/t17-,21+,28?/m1/s1
• InChIKey: DTJOLWCNTRJZGG-DGERBDQKSA-N
• XLogP: 3.45
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone (CID 129237423) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)cc(OC(O)F)c21.

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

The InChIKey is DTJOLWCNTRJZGG-DGERBDQKSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-33-24-20(32-26(33)22-12-18-3-2-8-31-25(18)35(22)14-16-4-5-16)11-19(13-23(24)38-28(29)37)27(36)34-10-7-17-6-9-30-21(17)15-34/h2-3,8,11-13,16-17,21,28,30,37H,4-7,9-10,14-15H2,1H3/t17-,21+,28?/m1/s1.

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

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 518.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129237423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).