(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H23F5N4O3 — CID 138747890

IUPAC(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H23F5N4O3/c29-16-9-18-19(12-34-25(18)20(30)10-16)26-35-21(13-5-7-17(8-6-13)40-28(31,32)33)11-22(37-26)36-24-15-3-1-14(2-4-15)23(24)27(38)39/h5-12,14-15,23-24,34H,1-4H2,(H,38,39)(H,35,36,37)/t14?,15?,23-,24-/m1/s1
InChIKeyRVCUQHZRVJSLHI-XNABFJKVSA-N
MW558.51 g/mol
LogP6.77
Rot. Bonds6

About (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747890) has the molecular formula C28H23F5N4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138747890
Molecular FormulaC28H23F5N4O3
Molecular Weight558.51 g/mol
Exact Mass558.17
IUPAC Name(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H23F5N4O3/c29-16-9-18-19(12-34-25(18)20(30)10-16)26-35-21(13-5-7-17(8-6-13)40-28(31,32)33)11-22(37-26)36-24-15-3-1-14(2-4-15)23(24)27(38)39/h5-12,14-15,23-24,34H,1-4H2,(H,38,39)(H,35,36,37)/t14?,15?,23-,24-/m1/s1
InChIKeyRVCUQHZRVJSLHI-XNABFJKVSA-N
XLogP6.77
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747890) is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RVCUQHZRVJSLHI-XNABFJKVSA-N. The full InChI is InChI=1S/C28H23F5N4O3/c29-16-9-18-19(12-34-25(18)20(30)10-16)26-35-21(13-5-7-17(8-6-13)40-28(31,32)33)11-22(37-26)36-24-15-3-1-14(2-4-15)23(24)27(38)39/h5-12,14-15,23-24,34H,1-4H2,(H,38,39)(H,35,36,37)/t14?,15?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 558.51 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).