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

C23H19FN6O2 — CID 155565183

IUPAC(2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(F)cc34)ncc12
InChIInChI=1S/C23H19FN6O2/c24-14-5-15-17(9-27-20(15)26-7-14)21-28-8-16-13(6-25)10-30(22(16)29-21)19-12-3-1-11(2-4-12)18(19)23(31)32/h5,7-12,18-19H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19-/m0/s1
InChIKeyIEMDOPPDKYNLJS-UHBICSCXSA-N
MW430.44 g/mol
LogP4.05
Rot. Bonds3

About (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155565183) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155565183
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name(2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(F)cc34)ncc12
InChIInChI=1S/C23H19FN6O2/c24-14-5-15-17(9-27-20(15)26-7-14)21-28-8-16-13(6-25)10-30(22(16)29-21)19-12-3-1-11(2-4-12)18(19)23(31)32/h5,7-12,18-19H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19-/m0/s1
InChIKeyIEMDOPPDKYNLJS-UHBICSCXSA-N
XLogP4.05
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]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-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155565183) is (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(F)cc34)ncc12.
What is the InChIKey of (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IEMDOPPDKYNLJS-UHBICSCXSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-14-5-15-17(9-27-20(15)26-7-14)21-28-8-16-13(6-25)10-30(22(16)29-21)19-12-3-1-11(2-4-12)18(19)23(31)32/h5,7-12,18-19H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[5-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155565183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).