(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H20F2N4O2 — CID 57388657

IUPAC(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F
InChIInChI=1S/C21H20F2N4O2/c22-12-7-13-14(9-25-19(13)24-8-12)16-6-5-15(23)20(26-16)27-18-11-3-1-10(2-4-11)17(18)21(28)29/h5-11,17-18H,1-4H2,(H,24,25)(H,26,27)(H,28,29)/t10?,11?,17-,18-/m1/s1
InChIKeySIDAUHBRTOKXHI-YNQVKGHDSA-N
MW398.41 g/mol
LogP4.20
Rot. Bonds4

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

(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 57388657) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID57388657
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F
InChIInChI=1S/C21H20F2N4O2/c22-12-7-13-14(9-25-19(13)24-8-12)16-6-5-15(23)20(26-16)27-18-11-3-1-10(2-4-11)17(18)21(28)29/h5-11,17-18H,1-4H2,(H,24,25)(H,26,27)(H,28,29)/t10?,11?,17-,18-/m1/s1
InChIKeySIDAUHBRTOKXHI-YNQVKGHDSA-N
XLogP4.20
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 57388657) is (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]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)ccc1F.
What is the InChIKey of (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SIDAUHBRTOKXHI-YNQVKGHDSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-12-7-13-14(9-25-19(13)24-8-12)16-6-5-15(23)20(26-16)27-18-11-3-1-10(2-4-11)17(18)21(28)29/h5-11,17-18H,1-4H2,(H,24,25)(H,26,27)(H,28,29)/t10?,11?,17-,18-/m1/s1.
What are the key properties of (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 57388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).