(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H24FN5O2 — CID 145402050

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCC2
InChIInChI=1S/C23H24FN5O2/c24-13-8-15-16(10-26-20(15)25-9-13)22-27-17-3-1-2-14(17)21(29-22)28-19-12-6-4-11(5-7-12)18(19)23(30)31/h8-12,18-19H,1-7H2,(H,25,26)(H,30,31)(H,27,28,29)/t11?,12?,18-,19-/m0/s1
InChIKeyFWKIIFXGUSTLGS-UHBICSCXSA-N
MW421.48 g/mol
LogP3.95
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 145402050) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID145402050
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCC2
InChIInChI=1S/C23H24FN5O2/c24-13-8-15-16(10-26-20(15)25-9-13)22-27-17-3-1-2-14(17)21(29-22)28-19-12-6-4-11(5-7-12)18(19)23(30)31/h8-12,18-19H,1-7H2,(H,25,26)(H,30,31)(H,27,28,29)/t11?,12?,18-,19-/m0/s1
InChIKeyFWKIIFXGUSTLGS-UHBICSCXSA-N
XLogP3.95
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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 (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 145402050) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCC2.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FWKIIFXGUSTLGS-UHBICSCXSA-N. The full InChI is InChI=1S/C23H24FN5O2/c24-13-8-15-16(10-26-20(15)25-9-13)22-27-17-3-1-2-14(17)21(29-22)28-19-12-6-4-11(5-7-12)18(19)23(30)31/h8-12,18-19H,1-7H2,(H,25,26)(H,30,31)(H,27,28,29)/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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 145402050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).