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

C20H19F2N5O2 — CID 57388577

IUPAC(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1ncc(F)c(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-18(12)23-6-11)17-14(22)8-25-20(27-17)26-16-10-3-1-9(2-4-10)15(16)19(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
InChIKeyIQJOXHUMARIQTH-SBBZOCNPSA-N
MW399.40 g/mol
LogP3.60
Rot. Bonds4

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

(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 57388577) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID57388577
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1ncc(F)c(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-18(12)23-6-11)17-14(22)8-25-20(27-17)26-16-10-3-1-9(2-4-10)15(16)19(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
InChIKeyIQJOXHUMARIQTH-SBBZOCNPSA-N
XLogP3.60
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-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-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 57388577) is (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1ncc(F)c(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IQJOXHUMARIQTH-SBBZOCNPSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-18(12)23-6-11)17-14(22)8-25-20(27-17)26-16-10-3-1-9(2-4-10)15(16)19(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 57388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).