2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

C25H23F3N4O4S — CID 118138865

IUPAC2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(S(C)(=O)=O)C[C@@H]4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C25H23F3N4O4S/c1-25(2,33)23-29-10-13(11-30-23)16-12-32-20(9-17(16)26)31-21-19(37(3,34)35)8-15(22(21)32)14-6-4-5-7-18(14)36-24(27)28/h4-7,9-12,15,19,24,33H,8H2,1-3H3/t15-,19?/m1/s1
InChIKeyKPSREHNIQWNHDA-NYRJJRHWSA-N
MW532.54 g/mol
LogP4.38
Rot. Bonds6

About 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 118138865) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID118138865
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC Name2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(S(C)(=O)=O)C[C@@H]4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C25H23F3N4O4S/c1-25(2,33)23-29-10-13(11-30-23)16-12-32-20(9-17(16)26)31-21-19(37(3,34)35)8-15(22(21)32)14-6-4-5-7-18(14)36-24(27)28/h4-7,9-12,15,19,24,33H,8H2,1-3H3/t15-,19?/m1/s1
InChIKeyKPSREHNIQWNHDA-NYRJJRHWSA-N
XLogP4.38
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (CID 118138865) is 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(S(C)(=O)=O)C[C@@H]4c2ccccc2OC(F)F)cn1.
What is the InChIKey of 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is KPSREHNIQWNHDA-NYRJJRHWSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-25(2,33)23-29-10-13(11-30-23)16-12-32-20(9-17(16)26)31-21-19(37(3,34)35)8-15(22(21)32)14-6-4-5-7-18(14)36-24(27)28/h4-7,9-12,15,19,24,33H,8H2,1-3H3/t15-,19?/m1/s1.
What are the key properties of 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 532.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfonyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 118138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).