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

C28H31FN6O2 — CID 129237193

IUPAC[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@H]6CCN[C@H]6C5)cc(F)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C28H31FN6O2/c1-33-25-20(29)11-19(28(36)34-10-8-17-7-9-30-22(17)15-34)12-21(25)31-27(33)23-13-18-5-6-24(37-2)32-26(18)35(23)14-16-3-4-16/h5-6,11-13,16-17,22,30H,3-4,7-10,14-15H2,1-2H3/t17-,22+/m1/s1
InChIKeyFJOUBBNENSVWDP-VGSWGCGISA-N
MW502.59 g/mol
LogP3.97
Rot. Bonds5

About [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129237193) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
PubChem CID129237193
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@H]6CCN[C@H]6C5)cc(F)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C28H31FN6O2/c1-33-25-20(29)11-19(28(36)34-10-8-17-7-9-30-22(17)15-34)12-21(25)31-27(33)23-13-18-5-6-24(37-2)32-26(18)35(23)14-16-3-4-16/h5-6,11-13,16-17,22,30H,3-4,7-10,14-15H2,1-2H3/t17-,22+/m1/s1
InChIKeyFJOUBBNENSVWDP-VGSWGCGISA-N
XLogP3.97
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[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 [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (CID 129237193) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is COc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@H]6CCN[C@H]6C5)cc(F)c4n3C)n(CC3CC3)c2n1.
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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is FJOUBBNENSVWDP-VGSWGCGISA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-33-25-20(29)11-19(28(36)34-10-8-17-7-9-30-22(17)15-34)12-21(25)31-27(33)23-13-18-5-6-24(37-2)32-26(18)35(23)14-16-3-4-16/h5-6,11-13,16-17,22,30H,3-4,7-10,14-15H2,1-2H3/t17-,22+/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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 502.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129237193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).