5-[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]pentyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

C46H55F3N8O3S — CID 155308082

IUPAC5-[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]pentyl-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)(CCCCCOc1cc(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
InChIInChI=1S/C46H55F3N8O3S/c1-28-22-34-31-10-6-7-11-37(31)53-41(34)42(57(28)27-45(3,4)49)40-35(47)23-30(24-36(40)48)60-19-8-5-9-21-61(50,58)46(14-15-46)38-25-39(56-18-20-59-26-29(56)2)55-44(54-38)33-13-17-52-43-32(33)12-16-51-43/h6-7,10-13,16-17,23-25,28-29,34,41-42,50,53H,5,8-9,14-15,18-22,26-27H2,1-4H3,(H,51,52)/t28-,29-,34?,41?,42-,61?/m1/s1
InChIKeyWEWSENGQOAIOSP-IWALTAFMSA-N
MW857.06 g/mol
LogP9.27
Rot. Bonds14

About 5-[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]pentyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

5-[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]pentyl-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 155308082) has the molecular formula C46H55F3N8O3S and a molecular weight of 857.06 g/mol. Its IUPAC name is 5-[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]pentyl-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 Name5-[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]pentyl-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 CID155308082
Molecular FormulaC46H55F3N8O3S
Molecular Weight857.06 g/mol
Exact Mass856.41
IUPAC Name5-[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]pentyl-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)(CCCCCOc1cc(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
InChIInChI=1S/C46H55F3N8O3S/c1-28-22-34-31-10-6-7-11-37(31)53-41(34)42(57(28)27-45(3,4)49)40-35(47)23-30(24-36(40)48)60-19-8-5-9-21-61(50,58)46(14-15-46)38-25-39(56-18-20-59-26-29(56)2)55-44(54-38)33-13-17-52-43-32(33)12-16-51-43/h6-7,10-13,16-17,23-25,28-29,34,41-42,50,53H,5,8-9,14-15,18-22,26-27H2,1-4H3,(H,51,52)/t28-,29-,34?,41?,42-,61?/m1/s1
InChIKeyWEWSENGQOAIOSP-IWALTAFMSA-N
XLogP9.27
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.06
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[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]pentyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]pentyl-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 5-[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]pentyl-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 155308082) is 5-[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]pentyl-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 5-[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]pentyl-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 5-[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]pentyl-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)(CCCCCOc1cc(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 5-[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]pentyl-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 WEWSENGQOAIOSP-IWALTAFMSA-N. The full InChI is InChI=1S/C46H55F3N8O3S/c1-28-22-34-31-10-6-7-11-37(31)53-41(34)42(57(28)27-45(3,4)49)40-35(47)23-30(24-36(40)48)60-19-8-5-9-21-61(50,58)46(14-15-46)38-25-39(56-18-20-59-26-29(56)2)55-44(54-38)33-13-17-52-43-32(33)12-16-51-43/h6-7,10-13,16-17,23-25,28-29,34,41-42,50,53H,5,8-9,14-15,18-22,26-27H2,1-4H3,(H,51,52)/t28-,29-,34?,41?,42-,61?/m1/s1.
What are the key properties of 5-[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]pentyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
5-[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]pentyl-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 857.06 g/mol, XLogP of 9.27, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentyl-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 155308082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).