(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C24H20F4N4O3 — CID 118153344

IUPAC(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2c(F)cccc2OC(F)F)cn1
InChIInChI=1S/C24H20F4N4O3/c1-24(2,34)22-29-8-11(9-30-22)13-10-32-18(7-15(13)26)31-20-16(33)6-12(21(20)32)19-14(25)4-3-5-17(19)35-23(27)28/h3-5,7-10,12,16,23,33-34H,6H2,1-2H3/t12-,16-/m0/s1
InChIKeyAAZJDSVPVFTVOF-LRDDRELGSA-N
MW488.44 g/mol
LogP4.47
Rot. Bonds5

About (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153344) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153344
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2c(F)cccc2OC(F)F)cn1
InChIInChI=1S/C24H20F4N4O3/c1-24(2,34)22-29-8-11(9-30-22)13-10-32-18(7-15(13)26)31-20-16(33)6-12(21(20)32)19-14(25)4-3-5-17(19)35-23(27)28/h3-5,7-10,12,16,23,33-34H,6H2,1-2H3/t12-,16-/m0/s1
InChIKeyAAZJDSVPVFTVOF-LRDDRELGSA-N
XLogP4.47
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153344) is (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2c(F)cccc2OC(F)F)cn1.
What is the InChIKey of (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is AAZJDSVPVFTVOF-LRDDRELGSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-24(2,34)22-29-8-11(9-30-22)13-10-32-18(7-15(13)26)31-20-16(33)6-12(21(20)32)19-14(25)4-3-5-17(19)35-23(27)28/h3-5,7-10,12,16,23,33-34H,6H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 488.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).