N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C83H95F17N12 — CID 158864969

About N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 158864969) has the molecular formula C83H95F17N12 and a molecular weight of 1583.72 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 158864969
• Molecular Formula: C83H95F17N12
• Molecular Weight: 1583.72 g/mol
• Exact Mass: 1582.75
• IUPAC Name: N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CC[C@@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cc(F)ccc3c2C[C@@H]1C.C[C@@H]1Cc2c([nH]c3c(F)cccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C29H35F5N4.2C27H30F6N4/c1-4-29(3,34)16-38-17(2)10-22-21-7-6-18(31)11-25(21)36-27(22)28(38)26-23(32)12-19(13-24(26)33)35-20-14-37(15-20)9-5-8-30;2*1-15-9-19-18-5-3-6-20(29)24(18)35-25(19)26(37(15)14-27(2,32)33)23-21(30)10-16(11-22(23)31)34-17-12-36(13-17)8-4-7-28/h6-7,11-13,17,20,28,35-36H,4-5,8-10,14-16H2,1-3H3;2*3,5-6,10-11,15,17,26,34-35H,4,7-9,12-14H2,1-2H3/t17-,28-,29+;2*15-,26-/m010/s1
• InChIKey: JBCOFLRXXTXXDV-FQIGVEOHSA-N
• XLogP: 18.58
• TPSA: 102.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.72
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 158864969) is N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC[C@@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cc(F)ccc3c2C[C@@H]1C.C[C@@H]1Cc2c([nH]c3c(F)cccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is JBCOFLRXXTXXDV-FQIGVEOHSA-N. The full InChI is InChI=1S/C29H35F5N4.2C27H30F6N4/c1-4-29(3,34)16-38-17(2)10-22-21-7-6-18(31)11-25(21)36-27(22)28(38)26-23(32)12-19(13-24(26)33)35-20-14-37(15-20)9-5-8-30;2*1-15-9-19-18-5-3-6-20(29)24(18)35-25(19)26(37(15)14-27(2,32)33)23-21(30)10-16(11-22(23)31)34-17-12-36(13-17)8-4-7-28/h6-7,11-13,17,20,28,35-36H,4-5,8-10,14-16H2,1-3H3;2*3,5-6,10-11,15,17,26,34-35H,4,7-9,12-14H2,1-2H3/t17-,28-,29+;2*15-,26-/m010/s1.

What are the key properties of N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 1583.72 g/mol, XLogP of 18.58, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 158864969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).