(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H21ClFN7O2 — CID 135136851

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccccn2)c1F
InChIInChI=1S/C24H21ClFN7O2/c25-15-10-29-23-19(30-15)13(9-28-23)21-32-20(14-3-1-2-8-27-14)17(26)22(33-21)31-18-12-6-4-11(5-7-12)16(18)24(34)35/h1-3,8-12,16,18H,4-7H2,(H,28,29)(H,34,35)(H,31,32,33)/t11?,12?,16-,18-/m0/s1
InChIKeyIWNPVZNEVGNXMD-XCLBFWBUSA-N
MW493.93 g/mol
LogP4.57
Rot. Bonds5

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136851) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136851
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccccn2)c1F
InChIInChI=1S/C24H21ClFN7O2/c25-15-10-29-23-19(30-15)13(9-28-23)21-32-20(14-3-1-2-8-27-14)17(26)22(33-21)31-18-12-6-4-11(5-7-12)16(18)24(34)35/h1-3,8-12,16,18H,4-7H2,(H,28,29)(H,34,35)(H,31,32,33)/t11?,12?,16-,18-/m0/s1
InChIKeyIWNPVZNEVGNXMD-XCLBFWBUSA-N
XLogP4.57
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-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-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136851) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccccn2)c1F.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IWNPVZNEVGNXMD-XCLBFWBUSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c25-15-10-29-23-19(30-15)13(9-28-23)21-32-20(14-3-1-2-8-27-14)17(26)22(33-21)31-18-12-6-4-11(5-7-12)16(18)24(34)35/h1-3,8-12,16,18H,4-7H2,(H,28,29)(H,34,35)(H,31,32,33)/t11?,12?,16-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 493.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).