3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C90H109F11N10O5 — CID 157247262

About 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 157247262) has the molecular formula C90H109F11N10O5 and a molecular weight of 1619.90 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 157247262
• Molecular Formula: C90H109F11N10O5
• Molecular Weight: 1619.90 g/mol
• Exact Mass: 1618.84
• IUPAC Name: 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.[C-]#[N+]c1cc([C@@H](F)C2CN(CCCC)C2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
• InChI: InChI=1S/2C30H37F4N3O2.C30H35F3N4O/c2*1-4-5-10-36-14-20(15-36)29(39-3)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;1-4-5-12-36-15-21(16-36)27(31)20-10-11-23(26(14-20)34-3)29-28-24(22-8-6-7-9-25(22)35-28)13-19(2)37(29)17-30(32,33)18-38/h2*6-9,12-13,18,20,28-29,35,38H,4-5,10-11,14-17H2,1-3H3;6-11,14,19,21,27,29,35,38H,4-5,12-13,15-18H2,1-2H3/t18-,28-,29+;18-,28-,29-;19-,27-,29-/m111/s1
• InChIKey: AVXTUGDLCJSUQG-RAKKGKBISA-N
• XLogP: 18.08
• TPSA: 150.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.90
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 157247262) is 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC([C@H](OC)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.[C-]#[N+]c1cc([C@@H](F)C2CN(CCCC)C2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.

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

The InChIKey is AVXTUGDLCJSUQG-RAKKGKBISA-N. The full InChI is InChI=1S/2C30H37F4N3O2.C30H35F3N4O/c2*1-4-5-10-36-14-20(15-36)29(39-3)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;1-4-5-12-36-15-21(16-36)27(31)20-10-11-23(26(14-20)34-3)29-28-24(22-8-6-7-9-25(22)35-28)13-19(2)37(29)17-30(32,33)18-38/h2*6-9,12-13,18,20,28-29,35,38H,4-5,10-11,14-17H2,1-3H3;6-11,14,19,21,27,29,35,38H,4-5,12-13,15-18H2,1-2H3/t18-,28-,29+;18-,28-,29-;19-,27-,29-/m111/s1.

What are the key properties of 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-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)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 1619.90 g/mol, XLogP of 18.08, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-[(S)-(1-butylazetidin-3-yl)-fluoromethyl]-2-isocyanophenyl]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 157247262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).