(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C24H18F4N4O3 — CID 118153476

IUPAC(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C24H18F4N4O3/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/h3-6,8-11,14,34H,7H2,1-2H3/t14-/m1/s1
InChIKeyVRSYFTWOSMGAMP-CQSZACIVSA-N
MW486.43 g/mol
LogP4.77
Rot. Bonds4

About (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118153476) has the molecular formula C24H18F4N4O3 and a molecular weight of 486.43 g/mol. Its IUPAC name is (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID118153476
Molecular FormulaC24H18F4N4O3
Molecular Weight486.43 g/mol
Exact Mass486.13
IUPAC Name(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C24H18F4N4O3/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/h3-6,8-11,14,34H,7H2,1-2H3/t14-/m1/s1
InChIKeyVRSYFTWOSMGAMP-CQSZACIVSA-N
XLogP4.77
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one with MolForge

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Related Compounds

2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 118138936
(3S)-3-(2-chlorophenyl)-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 118138933
3-(2-chlorophenyl)-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 118138929
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153425
2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 144859224
tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate
CID 139503793
(3R,5R)-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
CID 159101482
2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 139504111
11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 139503807
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
3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 122619521
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118153476) is (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is VRSYFTWOSMGAMP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H18F4N4O3/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/h3-6,8-11,14,34H,7H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 486.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118153476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).