10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C24H22F4N4O3 — CID 123861943

IUPAC10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-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(O)CC4C2C=CC=CC2OC(F)(F)F)cn1
InChIInChI=1S/C24H22F4N4O3/c1-23(2,34)22-29-9-12(10-30-22)15-11-32-19(8-16(15)25)31-20-17(33)7-14(21(20)32)13-5-3-4-6-18(13)35-24(26,27)28/h3-6,8-11,13-14,17-18,33-34H,7H2,1-2H3
InChIKeyOCOMJOPLLBGSSB-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.33
Rot. Bonds4

About 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 123861943) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID123861943
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-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(O)CC4C2C=CC=CC2OC(F)(F)F)cn1
InChIInChI=1S/C24H22F4N4O3/c1-23(2,34)22-29-9-12(10-30-22)15-11-32-19(8-16(15)25)31-20-17(33)7-14(21(20)32)13-5-3-4-6-18(13)35-24(26,27)28/h3-6,8-11,13-14,17-18,33-34H,7H2,1-2H3
InChIKeyOCOMJOPLLBGSSB-UHFFFAOYSA-N
XLogP4.33
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 123861943) is 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-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(O)CC4C2C=CC=CC2OC(F)(F)F)cn1.
What is the InChIKey of 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is OCOMJOPLLBGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-23(2,34)22-29-9-12(10-30-22)15-11-32-19(8-16(15)25)31-20-17(33)7-14(21(20)32)13-5-3-4-6-18(13)35-24(26,27)28/h3-6,8-11,13-14,17-18,33-34H,7H2,1-2H3.
What are the key properties of 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 490.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[6-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 123861943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).