[(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline

C77H93F9N8O5 — CID 158788173

About [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline

[(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 158788173) has the molecular formula C77H93F9N8O5 and a molecular weight of 1381.62 g/mol. Its IUPAC name is [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 158788173
• Molecular Formula: C77H93F9N8O5
• Molecular Weight: 1381.62 g/mol
• Exact Mass: 1380.71
• IUPAC Name: [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline
• SMILES: CC(F)(F)CN1CCc2cc(-c3ccn[nH]3)ccc2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(CO)ccc2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(CO)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C27H31F3N4O.2C25H31F3N2O2/c1-27(29,30)18-34-11-9-21-14-22(25-8-10-31-32-25)4-7-24(21)26(34)20-2-5-23(6-3-20)35-13-12-33-16-19(15-28)17-33;2*1-25(27,28)17-30-9-8-21-12-18(16-31)2-7-23(21)24(30)20-3-5-22(6-4-20)32-11-10-29-14-19(13-26)15-29/h2-8,10,14,19,26H,9,11-13,15-18H2,1H3,(H,31,32);2*2-7,12,19,24,31H,8-11,13-17H2,1H3/t26-;2*24-/m010/s1
• InChIKey: IRYDVRZGIYAPJD-LTPIPVNRSA-N
• XLogP: 13.08
• TPSA: 116.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.62
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline (CID 158788173) is [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline is CC(F)(F)CN1CCc2cc(-c3ccn[nH]3)ccc2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(CO)ccc2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(CO)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1.

What is the InChIKey of [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is IRYDVRZGIYAPJD-LTPIPVNRSA-N. The full InChI is InChI=1S/C27H31F3N4O.2C25H31F3N2O2/c1-27(29,30)18-34-11-9-21-14-22(25-8-10-31-32-25)4-7-24(21)26(34)20-2-5-23(6-3-20)35-13-12-33-16-19(15-28)17-33;2*1-25(27,28)17-30-9-8-21-12-18(16-31)2-7-23(21)24(30)20-3-5-22(6-4-20)32-11-10-29-14-19(13-26)15-29/h2-8,10,14,19,26H,9,11-13,15-18H2,1H3,(H,31,32);2*2-7,12,19,24,31H,8-11,13-17H2,1H3/t26-;2*24-/m010/s1.

What are the key properties of [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline?

[(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 1381.62 g/mol, XLogP of 13.08, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 158788173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).