(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C26H21F5N4O2 — CID 138747914

IUPAC(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H21F5N4O2/c27-14-8-16-17(10-32-22(16)18(28)9-14)24-33-19-7-13(26(29,30)31)5-6-15(19)23(35-24)34-21-12-3-1-11(2-4-12)20(21)25(36)37/h5-12,20-21,32H,1-4H2,(H,36,37)(H,33,34,35)/t11?,12?,20-,21-/m1/s1
InChIKeySPUNETAEWMBKAW-KUSJFCPHSA-N
MW516.47 g/mol
LogP6.38
Rot. Bonds4

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

(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747914) has the molecular formula C26H21F5N4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-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)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138747914
Molecular FormulaC26H21F5N4O2
Molecular Weight516.47 g/mol
Exact Mass516.16
IUPAC Name(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H21F5N4O2/c27-14-8-16-17(10-32-22(16)18(28)9-14)24-33-19-7-13(26(29,30)31)5-6-15(19)23(35-24)34-21-12-3-1-11(2-4-12)20(21)25(36)37/h5-12,20-21,32H,1-4H2,(H,36,37)(H,33,34,35)/t11?,12?,20-,21-/m1/s1
InChIKeySPUNETAEWMBKAW-KUSJFCPHSA-N
XLogP6.38
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-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)-7-(trifluoromethyl)quinazolin-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)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747914) is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-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)-7-(trifluoromethyl)quinazolin-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)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SPUNETAEWMBKAW-KUSJFCPHSA-N. The full InChI is InChI=1S/C26H21F5N4O2/c27-14-8-16-17(10-32-22(16)18(28)9-14)24-33-19-7-13(26(29,30)31)5-6-15(19)23(35-24)34-21-12-3-1-11(2-4-12)20(21)25(36)37/h5-12,20-21,32H,1-4H2,(H,36,37)(H,33,34,35)/t11?,12?,20-,21-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 516.47 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).