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

C22H22F2N4O2 — CID 130303870

IUPAC(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1
InChIInChI=1S/C22H22F2N4O2/c1-10-6-13-14(8-25-19(13)15(23)7-10)20-26-9-16(24)21(28-20)27-18-12-4-2-11(3-5-12)17(18)22(29)30/h6-9,11-12,17-18,25H,2-5H2,1H3,(H,29,30)(H,26,27,28)/t11?,12?,17-,18-/m0/s1
InChIKeyDYNWXHJQRFGXRV-DFYNNNJYSA-N
MW412.44 g/mol
LogP4.51
Rot. Bonds4

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

(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 130303870) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID130303870
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1
InChIInChI=1S/C22H22F2N4O2/c1-10-6-13-14(8-25-19(13)15(23)7-10)20-26-9-16(24)21(28-20)27-18-12-4-2-11(3-5-12)17(18)22(29)30/h6-9,11-12,17-18,25H,2-5H2,1H3,(H,29,30)(H,26,27,28)/t11?,12?,17-,18-/m0/s1
InChIKeyDYNWXHJQRFGXRV-DFYNNNJYSA-N
XLogP4.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 130303870) is (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is 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-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DYNWXHJQRFGXRV-DFYNNNJYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-10-6-13-14(8-25-19(13)15(23)7-10)20-26-9-16(24)21(28-20)27-18-12-4-2-11(3-5-12)17(18)22(29)30/h6-9,11-12,17-18,25H,2-5H2,1H3,(H,29,30)(H,26,27,28)/t11?,12?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 130303870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).