3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C87H109F8N9O6 — CID 157073278

About 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 157073278) has the molecular formula C87H109F8N9O6 and a molecular weight of 1528.87 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 157073278
• Molecular Formula: C87H109F8N9O6
• Molecular Weight: 1528.87 g/mol
• Exact Mass: 1527.84
• IUPAC Name: 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CCCCN1CC([C@@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)cc2)C1
• InChI: InChI=1S/2C29H36F3N3O2.C29H37F2N3O2/c2*1-3-4-11-34-14-20(15-34)28(37)19-9-10-22(24(30)13-19)27-26-23(21-7-5-6-8-25(21)33-26)12-18(2)35(27)16-29(31,32)17-36;1-3-4-13-33-15-22(16-33)28(36)21-11-9-20(10-12-21)27-26-24(23-7-5-6-8-25(23)32-26)14-19(2)34(27)17-29(30,31)18-35/h2*5-10,13,18,20,27-28,33,36-37H,3-4,11-12,14-17H2,1-2H3;5-12,19,22,27-28,32,35-36H,3-4,13-18H2,1-2H3/t18-,27-,28+;18-,27-,28-;19-,27-,28-/m111/s1
• InChIKey: ACRGUCJVVARITB-VKQIVSTDSA-N
• XLogP: 14.97
• TPSA: 188.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.87
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 157073278) is 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC([C@@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](O)c2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)cc2)C1.

What is the InChIKey of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is ACRGUCJVVARITB-VKQIVSTDSA-N. The full InChI is InChI=1S/2C29H36F3N3O2.C29H37F2N3O2/c2*1-3-4-11-34-14-20(15-34)28(37)19-9-10-22(24(30)13-19)27-26-23(21-7-5-6-8-25(21)33-26)12-18(2)35(27)16-29(31,32)17-36;1-3-4-13-33-15-22(16-33)28(36)21-11-9-20(10-12-21)27-26-24(23-7-5-6-8-25(23)32-26)14-19(2)34(27)17-29(30,31)18-35/h2*5-10,13,18,20,27-28,33,36-37H,3-4,11-12,14-17H2,1-2H3;5-12,19,22,27-28,32,35-36H,3-4,13-18H2,1-2H3/t18-,27-,28+;18-,27-,28-;19-,27-,28-/m111/s1.

What are the key properties of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 1528.87 g/mol, XLogP of 14.97, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(R)-(1-butylazetidin-3-yl)-hydroxymethyl]-2-fluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 157073278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).