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

C87H105F15N12 — CID 158168021

About N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 158168021) has the molecular formula C87H105F15N12 and a molecular weight of 1603.85 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 158168021
• Molecular Formula: C87H105F15N12
• Molecular Weight: 1603.85 g/mol
• Exact Mass: 1602.83
• IUPAC Name: N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CC[C@@](C)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C.CC[C@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@@H]1C.CC[C@](C)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C
• InChI: InChI=1S/3C29H35F5N4/c3*1-4-29(3,34)16-38-17(2)11-20-25-21(31)7-5-8-24(25)36-27(20)28(38)26-22(32)12-18(13-23(26)33)35-19-14-37(15-19)10-6-9-30/h3*5,7-8,12-13,17,19,28,35-36H,4,6,9-11,14-16H2,1-3H3/t17-,28-,29+;2*17-,28-,29-/m110/s1
• InChIKey: FXBYCRZZBCQTTR-WYSGNOHRSA-N
• XLogP: 19.55
• TPSA: 102.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.85
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 158168021) is N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

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

The canonical SMILES for N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC[C@@](C)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C.CC[C@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@@H]1C.CC[C@](C)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C.

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

The InChIKey is FXBYCRZZBCQTTR-WYSGNOHRSA-N. The full InChI is InChI=1S/3C29H35F5N4/c3*1-4-29(3,34)16-38-17(2)11-20-25-21(31)7-5-8-24(25)36-27(20)28(38)26-22(32)12-18(13-23(26)33)35-19-14-37(15-19)10-6-9-30/h3*5,7-8,12-13,17,19,28,35-36H,4,6,9-11,14-16H2,1-3H3/t17-,28-,29+;2*17-,28-,29-/m110/s1.

What are the key properties of N-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 1603.85 g/mol, XLogP of 19.55, 27 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-[(1R,3R)-5-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-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-[(2S)-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-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2S)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 158168021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).