6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C42H49BrF3N9O — CID 155308027

IUPAC6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCC[C@@H](c4nc5c(-c6cnn(C)c6)cnn5c(N)c4Br)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C42H49BrF3N9O/c1-25-17-30-29-12-6-7-13-34(29)50-38(30)39(54(25)24-42(2,3)46)35-32(44)18-28(19-33(35)45)56-16-9-5-8-14-53-15-10-11-26(23-53)37-36(43)40(47)55-41(51-37)31(21-49-55)27-20-48-52(4)22-27/h6-7,12-13,18-22,25-26,39,50H,5,8-11,14-17,23-24,47H2,1-4H3/t25-,26-,39-/m1/s1
InChIKeyOOAHJEHXYQYTKY-RHOVCGDNSA-N
MW832.81 g/mol
LogP8.75
Rot. Bonds12

About 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 155308027) has the molecular formula C42H49BrF3N9O and a molecular weight of 832.81 g/mol. Its IUPAC name is 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID155308027
Molecular FormulaC42H49BrF3N9O
Molecular Weight832.81 g/mol
Exact Mass831.32
IUPAC Name6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCC[C@@H](c4nc5c(-c6cnn(C)c6)cnn5c(N)c4Br)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C42H49BrF3N9O/c1-25-17-30-29-12-6-7-13-34(29)50-38(30)39(54(25)24-42(2,3)46)35-32(44)18-28(19-33(35)45)56-16-9-5-8-14-53-15-10-11-26(23-53)37-36(43)40(47)55-41(51-37)31(21-49-55)27-20-48-52(4)22-27/h6-7,12-13,18-22,25-26,39,50H,5,8-11,14-17,23-24,47H2,1-4H3/t25-,26-,39-/m1/s1
InChIKeyOOAHJEHXYQYTKY-RHOVCGDNSA-N
XLogP8.75
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.81
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 155308027) is 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCC[C@@H](c4nc5c(-c6cnn(C)c6)cnn5c(N)c4Br)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OOAHJEHXYQYTKY-RHOVCGDNSA-N. The full InChI is InChI=1S/C42H49BrF3N9O/c1-25-17-30-29-12-6-7-13-34(29)50-38(30)39(54(25)24-42(2,3)46)35-32(44)18-28(19-33(35)45)56-16-9-5-8-14-53-15-10-11-26(23-53)37-36(43)40(47)55-41(51-37)31(21-49-55)27-20-48-52(4)22-27/h6-7,12-13,18-22,25-26,39,50H,5,8-11,14-17,23-24,47H2,1-4H3/t25-,26-,39-/m1/s1.
What are the key properties of 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 832.81 g/mol, XLogP of 8.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 155308027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).