(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

C23H21F2N5O2 — CID 170115784

IUPAC(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
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2[nH]cnc2c1F
InChIInChI=1S/C23H21F2N5O2/c24-12-5-14-15(8-27-22(14)26-7-12)13-6-16(18(25)21-20(13)28-9-29-21)30-19-11-3-1-10(2-4-11)17(19)23(31)32/h5-11,17,19,30H,1-4H2,(H,26,27)(H,28,29)(H,31,32)/t10?,11?,17-,19?/m0/s1
InChIKeyLHAJRHDWNWLZRC-LWRMMNARSA-N
MW437.45 g/mol
LogP4.69
Rot. Bonds4

About (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

(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 (PubChem CID 170115784) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170115784
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name(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
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2[nH]cnc2c1F
InChIInChI=1S/C23H21F2N5O2/c24-12-5-14-15(8-27-22(14)26-7-12)13-6-16(18(25)21-20(13)28-9-29-21)30-19-11-3-1-10(2-4-11)17(19)23(31)32/h5-11,17,19,30H,1-4H2,(H,26,27)(H,28,29)(H,31,32)/t10?,11?,17-,19?/m0/s1
InChIKeyLHAJRHDWNWLZRC-LWRMMNARSA-N
XLogP4.69
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
(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
(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
(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
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
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2[nH]cnc2c1F.
What is the InChIKey of (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?
The InChIKey is LHAJRHDWNWLZRC-LWRMMNARSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-12-5-14-15(8-27-22(14)26-7-12)13-6-16(18(25)21-20(13)28-9-29-21)30-19-11-3-1-10(2-4-11)17(19)23(31)32/h5-11,17,19,30H,1-4H2,(H,26,27)(H,28,29)(H,31,32)/t10?,11?,17-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).