(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid

C22H20FN7O2 — CID 160539791

IUPAC(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid
SMILESCC1C[C@H]2CC3[C@@H]1[C@H](C(=O)O)[C@@]32Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2cccc12
InChIInChI=1S/C22H20FN7O2/c1-9-5-10-6-13-15(9)16(21(31)32)22(10,13)26-19-14-3-2-4-30(14)29-20(25-19)17-12-7-11(23)8-24-18(12)28-27-17/h2-4,7-10,13,15-16H,5-6H2,1H3,(H,31,32)(H,24,27,28)(H,25,26,29)/t9?,10-,13?,15+,16+,22-/m0/s1
InChIKeyQWQCIAOSKJVYND-AONTZOIISA-N
MW433.45 g/mol
LogP2.96
Rot. Bonds4

About (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid

(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid (PubChem CID 160539791) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid
PubChem CID160539791
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid
SMILESCC1C[C@H]2CC3[C@@H]1[C@H](C(=O)O)[C@@]32Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2cccc12
InChIInChI=1S/C22H20FN7O2/c1-9-5-10-6-13-15(9)16(21(31)32)22(10,13)26-19-14-3-2-4-30(14)29-20(25-19)17-12-7-11(23)8-24-18(12)28-27-17/h2-4,7-10,13,15-16H,5-6H2,1H3,(H,31,32)(H,24,27,28)(H,25,26,29)/t9?,10-,13?,15+,16+,22-/m0/s1
InChIKeyQWQCIAOSKJVYND-AONTZOIISA-N
XLogP2.96
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid (CID 160539791) is (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid is CC1C[C@H]2CC3[C@@H]1[C@H](C(=O)O)[C@@]32Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2cccc12.
What is the InChIKey of (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid?
The InChIKey is QWQCIAOSKJVYND-AONTZOIISA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-9-5-10-6-13-15(9)16(21(31)32)22(10,13)26-19-14-3-2-4-30(14)29-20(25-19)17-12-7-11(23)8-24-18(12)28-27-17/h2-4,7-10,13,15-16H,5-6H2,1H3,(H,31,32)(H,24,27,28)(H,25,26,29)/t9?,10-,13?,15+,16+,22-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid?
(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid has a molecular weight of 433.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid is sourced from PubChem (CID 160539791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).