(1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C25H34F2N4O — CID 156894852

About (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

(1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 156894852) has the molecular formula C25H34F2N4O and a molecular weight of 444.57 g/mol. Its IUPAC name is (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 156894852
• Molecular Formula: C25H34F2N4O
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.27
• IUPAC Name: (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F
• InChI: InChI=1S/C25H34F2N4O/c1-17-11-18-12-21(32)6-7-22(18)24(31(17)16-25(2,3)27)23-8-5-19(13-28-23)29-20-14-30(15-20)10-4-9-26/h5-8,12-13,17,20,24,29,32H,4,9-11,14-16H2,1-3H3/t17-,24+/m1/s1
• InChIKey: BWCFDAQKZIZKKO-OSPHWJPCSA-N
• XLogP: 4.33
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 156894852) is (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F.

What is the InChIKey of (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is BWCFDAQKZIZKKO-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H34F2N4O/c1-17-11-18-12-21(32)6-7-22(18)24(31(17)16-25(2,3)27)23-8-5-19(13-28-23)29-20-14-30(15-20)10-4-9-26/h5-8,12-13,17,20,24,29,32H,4,9-11,14-16H2,1-3H3/t17-,24+/m1/s1.

What are the key properties of (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

(1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 444.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-2-(2-fluoro-2-methylpropyl)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 156894852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).