[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

C26H28Cl2F3N5O — CID 134335371

About [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (PubChem CID 134335371) has the molecular formula C26H28Cl2F3N5O and a molecular weight of 554.44 g/mol. Its IUPAC name is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 134335371
• Molecular Formula: C26H28Cl2F3N5O
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.16
• IUPAC Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• SMILES: CC1CC(c2cnc3c(C(F)(F)F)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CO
• InChI: InChI=1S/C26H28Cl2F3N5O/c1-14-10-16(5-8-22(14)35-9-3-4-18(35)13-37)21-12-32-23-24(26(29,30)31)34-36(25(23)33-21)15(2)19-7-6-17(27)11-20(19)28/h5-7,11-12,14-15,18,22,37H,3-4,8-10,13H2,1-2H3/t14?,15-,18+,22?/m1/s1
• InChIKey: HDUAMUGYBSQVMQ-IDKYETIBSA-N
• XLogP: 6.40
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (CID 134335371) is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is CC1CC(c2cnc3c(C(F)(F)F)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CO.

What is the InChIKey of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The InChIKey is HDUAMUGYBSQVMQ-IDKYETIBSA-N. The full InChI is InChI=1S/C26H28Cl2F3N5O/c1-14-10-16(5-8-22(14)35-9-3-4-18(35)13-37)21-12-32-23-24(26(29,30)31)34-36(25(23)33-21)15(2)19-7-6-17(27)11-20(19)28/h5-7,11-12,14-15,18,22,37H,3-4,8-10,13H2,1-2H3/t14?,15-,18+,22?/m1/s1.

What are the key properties of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol has a molecular weight of 554.44 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 134335371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).