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

C60H68F2N12O4 — CID 145329981

IUPAC[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CC(CC(C)(O)c5ccc6cc(-c7nc8cc(C(=O)N9CC[C@@H]%10CCN[C@@H]%10C9)cc(F)c8n7C)n(CC7CC7)c6n5)N[C@H]4C3)cc(F)c21
InChIInChI=1S/C60H68F2N12O4/c1-59(2,77)49-12-10-36-25-47(73(53(36)67-49)28-32-6-7-32)55-65-44-24-39(22-42(62)52(44)69(55)4)58(76)72-19-16-35-20-40(64-46(35)31-72)27-60(3,78)50-13-11-37-26-48(74(54(37)68-50)29-33-8-9-33)56-66-43-23-38(21-41(61)51(43)70(56)5)57(75)71-18-15-34-14-17-63-45(34)30-71/h10-13,21-26,32-35,40,45-46,63-64,77-78H,6-9,14-20,27-31H2,1-5H3/t34-,35-,40?,45+,46-,60?/m0/s1
InChIKeyOCLMYJORULGMAF-RESYABHYSA-N
MW1059.28 g/mol
LogP8.13
Rot. Bonds12

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

[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329981) has the molecular formula C60H68F2N12O4 and a molecular weight of 1059.28 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
PubChem CID145329981
Molecular FormulaC60H68F2N12O4
Molecular Weight1059.28 g/mol
Exact Mass1058.55
IUPAC Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CC(CC(C)(O)c5ccc6cc(-c7nc8cc(C(=O)N9CC[C@@H]%10CCN[C@@H]%10C9)cc(F)c8n7C)n(CC7CC7)c6n5)N[C@H]4C3)cc(F)c21
InChIInChI=1S/C60H68F2N12O4/c1-59(2,77)49-12-10-36-25-47(73(53(36)67-49)28-32-6-7-32)55-65-44-24-39(22-42(62)52(44)69(55)4)58(76)72-19-16-35-20-40(64-46(35)31-72)27-60(3,78)50-13-11-37-26-48(74(54(37)68-50)29-33-8-9-33)56-66-43-23-38(21-41(61)51(43)70(56)5)57(75)71-18-15-34-14-17-63-45(34)30-71/h10-13,21-26,32-35,40,45-46,63-64,77-78H,6-9,14-20,27-31H2,1-5H3/t34-,35-,40?,45+,46-,60?/m0/s1
InChIKeyOCLMYJORULGMAF-RESYABHYSA-N
XLogP8.13
TPSA176.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.28
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (CID 145329981) is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)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]4CC(CC(C)(O)c5ccc6cc(-c7nc8cc(C(=O)N9CC[C@@H]%10CCN[C@@H]%10C9)cc(F)c8n7C)n(CC7CC7)c6n5)N[C@H]4C3)cc(F)c21.
What is the InChIKey of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is OCLMYJORULGMAF-RESYABHYSA-N. The full InChI is InChI=1S/C60H68F2N12O4/c1-59(2,77)49-12-10-36-25-47(73(53(36)67-49)28-32-6-7-32)55-65-44-24-39(22-42(62)52(44)69(55)4)58(76)72-19-16-35-20-40(64-46(35)31-72)27-60(3,78)50-13-11-37-26-48(74(54(37)68-50)29-33-8-9-33)56-66-43-23-38(21-41(61)51(43)70(56)5)57(75)71-18-15-34-14-17-63-45(34)30-71/h10-13,21-26,32-35,40,45-46,63-64,77-78H,6-9,14-20,27-31H2,1-5H3/t34-,35-,40?,45+,46-,60?/m0/s1.
What are the key properties of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 1059.28 g/mol, XLogP of 8.13, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).