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

C22H23F2N5O2S — CID 138746373

IUPAC(2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F
InChIInChI=1S/C22H23F2N5O2S/c1-2-32-21-16(24)20(27-17-11-5-3-10(4-6-11)15(17)22(30)31)28-19(29-21)14-9-26-18-13(14)7-12(23)8-25-18/h7-11,15,17H,2-6H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,15-,17-/m0/s1
InChIKeyDZDBCJYZTGPYAW-JJIXEQETSA-N
MW459.52 g/mol
LogP4.71
Rot. Bonds6

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

(2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746373) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746373
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F
InChIInChI=1S/C22H23F2N5O2S/c1-2-32-21-16(24)20(27-17-11-5-3-10(4-6-11)15(17)22(30)31)28-19(29-21)14-9-26-18-13(14)7-12(23)8-25-18/h7-11,15,17H,2-6H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,15-,17-/m0/s1
InChIKeyDZDBCJYZTGPYAW-JJIXEQETSA-N
XLogP4.71
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-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-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746373) is (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.
What is the InChIKey of (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DZDBCJYZTGPYAW-JJIXEQETSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-2-32-21-16(24)20(27-17-11-5-3-10(4-6-11)15(17)22(30)31)28-19(29-21)14-9-26-18-13(14)7-12(23)8-25-18/h7-11,15,17H,2-6H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,15-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 459.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).