(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

C24H23FN4O2 — CID 170115546

IUPAC(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2c[nH]c3ncc(F)cc23)cn2cccc12
InChIInChI=1S/C24H23FN4O2/c25-16-9-17-18(11-27-23(17)26-10-16)15-8-19(20-2-1-7-29(20)12-15)28-22-14-5-3-13(4-6-14)21(22)24(30)31/h1-2,7-14,21-22,28H,3-6H2,(H,26,27)(H,30,31)/t13?,14?,21-,22-/m0/s1
InChIKeyNOAXIUULGNUYLF-ITQCSFDJSA-N
MW418.47 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 (PubChem CID 170115546) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170115546
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name(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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2c[nH]c3ncc(F)cc23)cn2cccc12
InChIInChI=1S/C24H23FN4O2/c25-16-9-17-18(11-27-23(17)26-10-16)15-8-19(20-2-1-7-29(20)12-15)28-22-14-5-3-13(4-6-14)21(22)24(30)31/h1-2,7-14,21-22,28H,3-6H2,(H,26,27)(H,30,31)/t13?,14?,21-,22-/m0/s1
InChIKeyNOAXIUULGNUYLF-ITQCSFDJSA-N
XLogP4.92
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941696
(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-[[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
(2S)-3-[[7-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941701
(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,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
(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
(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-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228926

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2c[nH]c3ncc(F)cc23)cn2cccc12.
What is the InChIKey of (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?
The InChIKey is NOAXIUULGNUYLF-ITQCSFDJSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-16-9-17-18(11-27-23(17)26-10-16)15-8-19(20-2-1-7-29(20)12-15)28-22-14-5-3-13(4-6-14)21(22)24(30)31/h1-2,7-14,21-22,28H,3-6H2,(H,26,27)(H,30,31)/t13?,14?,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).