6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

C47H57F3N8O3S — CID 155308084

About 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (PubChem CID 155308084) has the molecular formula C47H57F3N8O3S and a molecular weight of 871.09 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
• PubChem CID: 155308084
• Molecular Formula: C47H57F3N8O3S
• Molecular Weight: 871.09 g/mol
• Exact Mass: 870.42
• IUPAC Name: 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
• SMILES: [H]N=S(=O)(CCCCCCOc1cc(F)c([C@@H]2C3Nc4ccccc4C3C[C@@H](C)N2CC(C)(C)F)c(F)c1)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
• InChI: InChI=1S/C47H57F3N8O3S/c1-29-23-35-32-11-7-8-12-38(32)54-42(35)43(58(29)28-46(3,4)50)41-36(48)24-31(25-37(41)49)61-20-9-5-6-10-22-62(51,59)47(15-16-47)39-26-40(57-19-21-60-27-30(57)2)56-45(55-39)34-14-18-53-44-33(34)13-17-52-44/h7-8,11-14,17-18,24-26,29-30,35,42-43,51,54H,5-6,9-10,15-16,19-23,27-28H2,1-4H3,(H,52,53)/t29-,30-,35?,42?,43-,62?/m1/s1
• InChIKey: MGCAUMXPSSSKLJ-HCKZVKAQSA-N
• XLogP: 9.66
• TPSA: 132.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.09
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?

The IUPAC name of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (CID 155308084) is 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.

What is the SMILES notation for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?

The canonical SMILES for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is [H]N=S(=O)(CCCCCCOc1cc(F)c([C@@H]2C3Nc4ccccc4C3C[C@@H](C)N2CC(C)(C)F)c(F)c1)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.

What is the InChIKey of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?

The InChIKey is MGCAUMXPSSSKLJ-HCKZVKAQSA-N. The full InChI is InChI=1S/C47H57F3N8O3S/c1-29-23-35-32-11-7-8-12-38(32)54-42(35)43(58(29)28-46(3,4)50)41-36(48)24-31(25-37(41)49)61-20-9-5-6-10-22-62(51,59)47(15-16-47)39-26-40(57-19-21-60-27-30(57)2)56-45(55-39)34-14-18-53-44-33(34)13-17-52-44/h7-8,11-14,17-18,24-26,29-30,35,42-43,51,54H,5-6,9-10,15-16,19-23,27-28H2,1-4H3,(H,52,53)/t29-,30-,35?,42?,43-,62?/m1/s1.

What are the key properties of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?

6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane has a molecular weight of 871.09 g/mol, XLogP of 9.66, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is sourced from PubChem (CID 155308084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).