(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C26H21F5N4O2 — CID 134272770

IUPAC(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(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)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C26H21F5N4O2/c27-13-8-15-16(10-32-22(15)18(28)9-13)24-34-21-14(2-1-3-17(21)26(29,30)31)23(35-24)33-20-12-6-4-11(5-7-12)19(20)25(36)37/h1-3,8-12,19-20,32H,4-7H2,(H,36,37)(H,33,34,35)/t11?,12?,19-,20-/m0/s1
InChIKeyXRNVRQXLZZHAAA-MCZRRMNISA-N
MW516.47 g/mol
LogP6.38
Rot. Bonds4

About (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272770) has the molecular formula C26H21F5N4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134272770
Molecular FormulaC26H21F5N4O2
Molecular Weight516.47 g/mol
Exact Mass516.16
IUPAC Name(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(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)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C26H21F5N4O2/c27-13-8-15-16(10-32-22(15)18(28)9-13)24-34-21-14(2-1-3-17(21)26(29,30)31)23(35-24)33-20-12-6-4-11(5-7-12)19(20)25(36)37/h1-3,8-12,19-20,32H,4-7H2,(H,36,37)(H,33,34,35)/t11?,12?,19-,20-/m0/s1
InChIKeyXRNVRQXLZZHAAA-MCZRRMNISA-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 (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(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
3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272519
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272533
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263799
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine
CID 157123750
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine
CID 157123751
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272511
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272784
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272487
3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159372182

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272770) is (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(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)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XRNVRQXLZZHAAA-MCZRRMNISA-N. The full InChI is InChI=1S/C26H21F5N4O2/c27-13-8-15-16(10-32-22(15)18(28)9-13)24-34-21-14(2-1-3-17(21)26(29,30)31)23(35-24)33-20-12-6-4-11(5-7-12)19(20)25(36)37/h1-3,8-12,19-20,32H,4-7H2,(H,36,37)(H,33,34,35)/t11?,12?,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(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 (2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).