3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C90H109F14N9O6 — CID 157222044

About 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 157222044) has the molecular formula C90H109F14N9O6 and a molecular weight of 1678.89 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 157222044
• Molecular Formula: C90H109F14N9O6
• Molecular Weight: 1678.89 g/mol
• Exact Mass: 1677.83
• IUPAC Name: 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CCCCN1CC([C@@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@@](C)(O)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
• InChI: InChI=1S/2C30H36F5N3O2.C30H37F4N3O2/c2*1-4-5-8-37-13-19(14-37)29(40-3)18-10-23(32)26(24(33)11-18)28-27-22(21-12-20(31)6-7-25(21)36-27)9-17(2)38(28)15-30(34,35)16-39;1-4-5-10-36-14-20(15-36)29(3,39)19-12-23(31)26(24(32)13-19)28-27-22(21-8-6-7-9-25(21)35-27)11-18(2)37(28)16-30(33,34)17-38/h2*6-7,10-12,17,19,28-29,36,39H,4-5,8-9,13-16H2,1-3H3;6-9,12-13,18,20,28,35,38-39H,4-5,10-11,14-17H2,1-3H3/t17-,28-,29+;17-,28-,29-;18-,28-,29+/m111/s1
• InChIKey: ATCLPTGPYLFRNA-SCHMVQMKSA-N
• XLogP: 17.29
• TPSA: 166.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.89
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	7
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-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 157222044) is 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC([C@@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@@](C)(O)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.

What is the InChIKey of 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is ATCLPTGPYLFRNA-SCHMVQMKSA-N. The full InChI is InChI=1S/2C30H36F5N3O2.C30H37F4N3O2/c2*1-4-5-8-37-13-19(14-37)29(40-3)18-10-23(32)26(24(33)11-18)28-27-22(21-12-20(31)6-7-25(21)36-27)9-17(2)38(28)15-30(34,35)16-39;1-4-5-10-36-14-20(15-36)29(3,39)19-12-23(31)26(24(32)13-19)28-27-22(21-8-6-7-9-25(21)35-27)11-18(2)37(28)16-30(33,34)17-38/h2*6-7,10-12,17,19,28-29,36,39H,4-5,8-9,13-16H2,1-3H3;6-9,12-13,18,20,28,35,38-39H,4-5,10-11,14-17H2,1-3H3/t17-,28-,29+;17-,28-,29-;18-,28-,29+/m111/s1.

What are the key properties of 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 1678.89 g/mol, XLogP of 17.29, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-[(1R)-1-(1-butylazetidin-3-yl)-1-hydroxyethyl]-2,6-difluorophenyl]-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-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)-methoxymethyl]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 157222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).