(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H19F2N5O2 — CID 130303873

IUPAC(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1
InChIInChI=1S/C22H19F2N5O2/c23-15-6-10(7-25)5-13-14(8-26-19(13)15)20-27-9-16(24)21(29-20)28-18-12-3-1-11(2-4-12)17(18)22(30)31/h5-6,8-9,11-12,17-18,26H,1-4H2,(H,30,31)(H,27,28,29)/t11?,12?,17-,18-/m0/s1
InChIKeyJNVNYTRVXOQVEP-DFYNNNJYSA-N
MW423.42 g/mol
LogP4.08
Rot. Bonds4

About (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 130303873) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID130303873
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1
InChIInChI=1S/C22H19F2N5O2/c23-15-6-10(7-25)5-13-14(8-26-19(13)15)20-27-9-16(24)21(29-20)28-18-12-3-1-11(2-4-12)17(18)22(30)31/h5-6,8-9,11-12,17-18,26H,1-4H2,(H,30,31)(H,27,28,29)/t11?,12?,17-,18-/m0/s1
InChIKeyJNVNYTRVXOQVEP-DFYNNNJYSA-N
XLogP4.08
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-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-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 130303873) is (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1.
What is the InChIKey of (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JNVNYTRVXOQVEP-DFYNNNJYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-15-6-10(7-25)5-13-14(8-26-19(13)15)20-27-9-16(24)21(29-20)28-18-12-3-1-11(2-4-12)17(18)22(30)31/h5-6,8-9,11-12,17-18,26H,1-4H2,(H,30,31)(H,27,28,29)/t11?,12?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 130303873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).