[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate

C20H22F3N7O4 — CID 169003255

IUPAC[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2CC(O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N7O4/c1-11-10-33-7-6-29(11)17-12-3-5-28(9-15(31)34-19(32)20(21,22)23)16(12)13-8-25-30(18(13)26-17)14-2-4-24-27-14/h2,4,8,11,15,31H,3,5-7,9-10H2,1H3,(H,24,27)/t11-,15?/m1/s1
InChIKeyAENOGAZWUBKZCJ-ZRKZCGFPSA-N
MW481.44 g/mol
LogP1.16
Rot. Bonds5

About [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate

[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 169003255) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID169003255
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2CC(O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N7O4/c1-11-10-33-7-6-29(11)17-12-3-5-28(9-15(31)34-19(32)20(21,22)23)16(12)13-8-25-30(18(13)26-17)14-2-4-24-27-14/h2,4,8,11,15,31H,3,5-7,9-10H2,1H3,(H,24,27)/t11-,15?/m1/s1
InChIKeyAENOGAZWUBKZCJ-ZRKZCGFPSA-N
XLogP1.16
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethanol;2,2,2-trifluoroacetic acid
CID 175729827
(3R)-3-methyl-4-[9-methylsulfonyl-3-(1H-pyrazol-5-yl)pyrazolo[5,4-c][2,6]naphthyridin-5-yl]morpholine
CID 174179967
(3R)-4-[3-(2-fluoroethyl)-10-(2H-pyrrol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-7-yl]-3-methylmorpholine
CID 174179790
trimethyl-[2-[[3-[7-[(3R)-3-methylmorpholin-4-yl]-3-(trifluoromethylsulfonyl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-10-yl]pyrazol-1-yl]methoxy]ethyl]silane
CID 170680002
3-methyl-4-[4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 175084886
cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
CID 175679888
8-[4-[(3S)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 177313312
(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine
CID 176647491
methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-pyridin-4-yl-λ6-sulfane
CID 176598553
2-[5-hydroxy-2-methyl-5-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]cyclohexyl]acetonitrile
CID 166092115
[7-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]spiro[3.5]nonan-8-yl]methanol
CID 155585683
5-fluoro-6-(3-methylmorpholin-4-yl)-4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-3-amine
CID 178015745

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate (CID 169003255) is [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate is C[C@@H]1COCCN1c1nc2c(cnn2-c2ccn[nH]2)c2c1CCN2CC(O)OC(=O)C(F)(F)F.
What is the InChIKey of [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is AENOGAZWUBKZCJ-ZRKZCGFPSA-N. The full InChI is InChI=1S/C20H22F3N7O4/c1-11-10-33-7-6-29(11)17-12-3-5-28(9-15(31)34-19(32)20(21,22)23)16(12)13-8-25-30(18(13)26-17)14-2-4-24-27-14/h2,4,8,11,15,31H,3,5-7,9-10H2,1H3,(H,24,27)/t11-,15?/m1/s1.
What are the key properties of [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate?
[1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 481.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169003255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).