(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H22FN5O2 — CID 166941678

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cccc2[nH]c(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H22FN5O2/c24-13-8-14-15(10-26-21(14)25-9-13)22-28-17-3-1-2-16(20(17)29-22)27-19-12-6-4-11(5-7-12)18(19)23(30)31/h1-3,8-12,18-19,27H,4-7H2,(H,25,26)(H,28,29)(H,30,31)/t11?,12?,18-,19-/m0/s1
InChIKeyXZQDGIRXVJMNEF-UHBICSCXSA-N
MW419.46 g/mol
LogP4.55
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 166941678) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID166941678
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cccc2[nH]c(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H22FN5O2/c24-13-8-14-15(10-26-21(14)25-9-13)22-28-17-3-1-2-16(20(17)29-22)27-19-12-6-4-11(5-7-12)18(19)23(30)31/h1-3,8-12,18-19,27H,4-7H2,(H,25,26)(H,28,29)(H,30,31)/t11?,12?,18-,19-/m0/s1
InChIKeyXZQDGIRXVJMNEF-UHBICSCXSA-N
XLogP4.55
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-3-[[4-fluoro-7-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115784
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115562
(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
3-[[8-carbamoyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228764
(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-8-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115546
(2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115757
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941423
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
(2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115889

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 166941678) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cccc2[nH]c(-c3c[nH]c4ncc(F)cc34)nc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XZQDGIRXVJMNEF-UHBICSCXSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-13-8-14-15(10-26-21(14)25-9-13)22-28-17-3-1-2-16(20(17)29-22)27-19-12-6-4-11(5-7-12)18(19)23(30)31/h1-3,8-12,18-19,27H,4-7H2,(H,25,26)(H,28,29)(H,30,31)/t11?,12?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 166941678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).