(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C25H23F3N4O5 — CID 135296790

IUPAC(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CC[C@@H]2c3cc(-c4cnn(C5COC5)c4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C25H23F3N4O5/c1-24(2)4-3-19-16-5-15(13-8-29-30(9-13)14-11-36-12-14)22(37-25(26,27)28)6-17(16)20-7-21(33)18(23(34)35)10-31(20)32(19)24/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyUXTGJXRQMVSXEY-LJQANCHMSA-N
MW516.48 g/mol
LogP4.11
Rot. Bonds4

About (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135296790) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135296790
Molecular FormulaC25H23F3N4O5
Molecular Weight516.48 g/mol
Exact Mass516.16
IUPAC Name(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CC[C@@H]2c3cc(-c4cnn(C5COC5)c4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C25H23F3N4O5/c1-24(2)4-3-19-16-5-15(13-8-29-30(9-13)14-11-36-12-14)22(37-25(26,27)28)6-17(16)20-7-21(33)18(23(34)35)10-31(20)32(19)24/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyUXTGJXRQMVSXEY-LJQANCHMSA-N
XLogP4.11
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135296790) is (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is CC1(C)CC[C@@H]2c3cc(-c4cnn(C5COC5)c4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21.
What is the InChIKey of (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is UXTGJXRQMVSXEY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23F3N4O5/c1-24(2)4-3-19-16-5-15(13-8-29-30(9-13)14-11-36-12-14)22(37-25(26,27)28)6-17(16)20-7-21(33)18(23(34)35)10-31(20)32(19)24/h5-10,14,19H,3-4,11-12H2,1-2H3,(H,34,35)/t19-/m1/s1.
What are the key properties of (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,3-dimethyl-9-[1-(oxetan-3-yl)pyrazol-4-yl]-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).