4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

C28H35Cl2F3N6O — CID 134325288

IUPAC4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(O)C(F)(F)F)C(C)C3)cnc12
InChIInChI=1S/C28H35Cl2F3N6O/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3/t16?,18-,20+,23?,24?/m1/s1
InChIKeyQSRYGFNSSDWZHW-KDOLKCHYSA-N
MW599.53 g/mol
LogP6.43
Rot. Bonds7

About 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 134325288) has the molecular formula C28H35Cl2F3N6O and a molecular weight of 599.53 g/mol. Its IUPAC name is 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID134325288
Molecular FormulaC28H35Cl2F3N6O
Molecular Weight599.53 g/mol
Exact Mass598.22
IUPAC Name4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(O)C(F)(F)F)C(C)C3)cnc12
InChIInChI=1S/C28H35Cl2F3N6O/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3/t16?,18-,20+,23?,24?/m1/s1
InChIKeyQSRYGFNSSDWZHW-KDOLKCHYSA-N
XLogP6.43
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (CID 134325288) is 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(O)C(F)(F)F)C(C)C3)cnc12.
What is the InChIKey of 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is QSRYGFNSSDWZHW-KDOLKCHYSA-N. The full InChI is InChI=1S/C28H35Cl2F3N6O/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3/t16?,18-,20+,23?,24?/m1/s1.
What are the key properties of 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 599.53 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 134325288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).