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

C26H21F6N5O3 — CID 118153444

IUPAC(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESC[C@@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC(O)(C(F)(F)F)C4)nc3)cn21
InChIInChI=1S/C26H21F6N5O3/c1-24(38)7-15(14-4-2-3-5-18(14)40-22(28)29)20-21(24)35-19-6-17(27)16(10-37(19)20)13-8-33-23(34-9-13)36-11-25(39,12-36)26(30,31)32/h2-6,8-10,15,22,38-39H,7,11-12H2,1H3/t15-,24-/m1/s1
InChIKeyOZENIMGYICHWNW-OYLFLEFRSA-N
MW565.47 g/mol
LogP4.39
Rot. Bonds5

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

(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153444) has the molecular formula C26H21F6N5O3 and a molecular weight of 565.47 g/mol. Its IUPAC name is (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153444
Molecular FormulaC26H21F6N5O3
Molecular Weight565.47 g/mol
Exact Mass565.15
IUPAC Name(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESC[C@@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC(O)(C(F)(F)F)C4)nc3)cn21
InChIInChI=1S/C26H21F6N5O3/c1-24(38)7-15(14-4-2-3-5-18(14)40-22(28)29)20-21(24)35-19-6-17(27)16(10-37(19)20)13-8-33-23(34-9-13)36-11-25(39,12-36)26(30,31)32/h2-6,8-10,15,22,38-39H,7,11-12H2,1H3/t15-,24-/m1/s1
InChIKeyOZENIMGYICHWNW-OYLFLEFRSA-N
XLogP4.39
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-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 (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153444) is (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is C[C@@]1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC(O)(C(F)(F)F)C4)nc3)cn21.
What is the InChIKey of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is OZENIMGYICHWNW-OYLFLEFRSA-N. The full InChI is InChI=1S/C26H21F6N5O3/c1-24(38)7-15(14-4-2-3-5-18(14)40-22(28)29)20-21(24)35-19-6-17(27)16(10-37(19)20)13-8-33-23(34-9-13)36-11-25(39,12-36)26(30,31)32/h2-6,8-10,15,22,38-39H,7,11-12H2,1H3/t15-,24-/m1/s1.
What are the key properties of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 565.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).