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2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol

C27H34F3N7O4 — CID 177313593

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol
SMILESC[C@@H]1COCCN1c1cc(N2C3CCC2COC3)nc2c1c(C(O)C(F)(F)F)nn2-c1ccn(C2CCCCO2)n1
InChIInChI=1S/C27H34F3N7O4/c1-16-13-39-11-9-34(16)19-12-21(36-17-5-6-18(36)15-40-14-17)31-26-23(19)24(25(38)27(28,29)30)33-37(26)20-7-8-35(32-20)22-4-2-3-10-41-22/h7-8,12,16-18,22,25,38H,2-6,9-11,13-15H2,1H3/t16-,17?,18?,22?,25?/m1/s1
InChIKeyJLLCBXBQURNTDB-JQKSFQCRSA-N
MW577.61 g/mol
LogP3.50
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol

2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol (PubChem CID 177313593) has the molecular formula C27H34F3N7O4 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol
PubChem CID177313593
Molecular FormulaC27H34F3N7O4
Molecular Weight577.61 g/mol
Exact Mass577.26
IUPAC Name2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol
SMILESC[C@@H]1COCCN1c1cc(N2C3CCC2COC3)nc2c1c(C(O)C(F)(F)F)nn2-c1ccn(C2CCCCO2)n1
InChIInChI=1S/C27H34F3N7O4/c1-16-13-39-11-9-34(16)19-12-21(36-17-5-6-18(36)15-40-14-17)31-26-23(19)24(25(38)27(28,29)30)33-37(26)20-7-8-35(32-20)22-4-2-3-10-41-22/h7-8,12,16-18,22,25,38H,2-6,9-11,13-15H2,1H3/t16-,17?,18?,22?,25?/m1/s1
InChIKeyJLLCBXBQURNTDB-JQKSFQCRSA-N
XLogP3.50
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol (CID 177313593) is 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol is C[C@@H]1COCCN1c1cc(N2C3CCC2COC3)nc2c1c(C(O)C(F)(F)F)nn2-c1ccn(C2CCCCO2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol?
The InChIKey is JLLCBXBQURNTDB-JQKSFQCRSA-N. The full InChI is InChI=1S/C27H34F3N7O4/c1-16-13-39-11-9-34(16)19-12-21(36-17-5-6-18(36)15-40-14-17)31-26-23(19)24(25(38)27(28,29)30)33-37(26)20-7-8-35(32-20)22-4-2-3-10-41-22/h7-8,12,16-18,22,25,38H,2-6,9-11,13-15H2,1H3/t16-,17?,18?,22?,25?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol?
2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol has a molecular weight of 577.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridin-3-yl]ethanol is sourced from PubChem (CID 177313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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