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

C27H28F2N8O2 — CID 138746526

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1
InChIInChI=1S/C27H28F2N8O2/c1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t13?,14?,20-,22-/m0/s1
InChIKeyHNNNXFROIRNFLU-DSTSBNRASA-N
MW534.57 g/mol
LogP3.95
Rot. Bonds6

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746526) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746526
Molecular FormulaC27H28F2N8O2
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1
InChIInChI=1S/C27H28F2N8O2/c1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t13?,14?,20-,22-/m0/s1
InChIKeyHNNNXFROIRNFLU-DSTSBNRASA-N
XLogP3.95
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]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-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746526) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HNNNXFROIRNFLU-DSTSBNRASA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t13?,14?,20-,22-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 534.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).