(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol

C32H38F3N3O — CID 167550848

About (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol

(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol (PubChem CID 167550848) has the molecular formula C32H38F3N3O and a molecular weight of 537.67 g/mol. Its IUPAC name is (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
• PubChem CID: 167550848
• Molecular Formula: C32H38F3N3O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1C12CC([C@H](C)O)(C1)C2
• InChI: InChI=1S/C32H38F3N3O/c1-19-10-25-24-7-4-3-6-21(24)11-26(25)30(38(19)32-16-31(17-32,18-32)20(2)39)29-27(34)12-22(13-28(29)35)36-23-14-37(15-23)9-5-8-33/h3-4,6-7,12-13,19-20,23,30,36,39H,5,8-11,14-18H2,1-2H3/t19-,20+,30+,31?,32?/m1/s1
• InChIKey: YFDZUXVOVKTDIX-OJXZSHENSA-N
• XLogP: 5.87
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol?

The IUPAC name of (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol (CID 167550848) is (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol.

What is the SMILES notation for (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol?

The canonical SMILES for (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1C12CC([C@H](C)O)(C1)C2.

What is the InChIKey of (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol?

The InChIKey is YFDZUXVOVKTDIX-OJXZSHENSA-N. The full InChI is InChI=1S/C32H38F3N3O/c1-19-10-25-24-7-4-3-6-21(24)11-26(25)30(38(19)32-16-31(17-32,18-32)20(2)39)29-27(34)12-22(13-28(29)35)36-23-14-37(15-23)9-5-8-33/h3-4,6-7,12-13,19-20,23,30,36,39H,5,8-11,14-18H2,1-2H3/t19-,20+,30+,31?,32?/m1/s1.

What are the key properties of (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol?

(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol has a molecular weight of 537.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol is sourced from PubChem (CID 167550848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).