1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

C₂₅H₂₉Cl₂F₃N₆O — CID 134210905

About 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 134210905) has the molecular formula C₂₅H₂₉Cl₂F₃N₆O and a molecular weight of 557.45 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
• PubChem CID: 134210905
• Molecular Formula: C₂₅H₂₉Cl₂F₃N₆O
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
• SMILES: CC(O)CN1CCC[C@H](C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C25H29Cl2F3N6O/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3/t14?,15?,16-/m0/s1
• InChIKey: BTNGDRCTDNGFHM-GPANFISMSA-N
• XLogP: 5.29
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The IUPAC name of 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (CID 134210905) is 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is CC(O)CN1CCC[C@H](C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

What is the InChIKey of 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The InChIKey is BTNGDRCTDNGFHM-GPANFISMSA-N. The full InChI is InChI=1S/C25H29Cl2F3N6O/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3/t14?,15?,16-/m0/s1.

What are the key properties of 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 557.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 134210905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134210905 — identifiers, structure, computed properties (public domain)

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