(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid

C23H22FN7O2 — CID 166941133

IUPAC(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
SMILESO=C(O)[C@@H]1C(Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C23H22FN7O2/c24-10-8-15-19(28-29-20(15)25-9-10)22-27-21(16-2-1-7-31(16)30-22)26-18-14-6-5-13(17(18)23(32)33)11-3-4-12(11)14/h1-2,7-9,11-14,17-18H,3-6H2,(H,32,33)(H,25,28,29)(H,26,27,30)/t11?,12?,13-,14+,17-,18?/m0/s1
InChIKeyRYTHZATZHVPILC-ZTBKXHOMSA-N
MW447.47 g/mol
LogP3.35
Rot. Bonds4

About (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid

(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid (PubChem CID 166941133) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
PubChem CID166941133
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
SMILESO=C(O)[C@@H]1C(Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C23H22FN7O2/c24-10-8-15-19(28-29-20(15)25-9-10)22-27-21(16-2-1-7-31(16)30-22)26-18-14-6-5-13(17(18)23(32)33)11-3-4-12(11)14/h1-2,7-9,11-14,17-18H,3-6H2,(H,32,33)(H,25,28,29)(H,26,27,30)/t11?,12?,13-,14+,17-,18?/m0/s1
InChIKeyRYTHZATZHVPILC-ZTBKXHOMSA-N
XLogP3.35
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-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 (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The IUPAC name of (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid (CID 166941133) is (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid.
What is the SMILES notation for (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The canonical SMILES for (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid is O=C(O)[C@@H]1C(Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3cccc23)[C@@H]2CC[C@H]1C1CCC12.
What is the InChIKey of (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The InChIKey is RYTHZATZHVPILC-ZTBKXHOMSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-10-8-15-19(28-29-20(15)25-9-10)22-27-21(16-2-1-7-31(16)30-22)26-18-14-6-5-13(17(18)23(32)33)11-3-4-12(11)14/h1-2,7-9,11-14,17-18H,3-6H2,(H,32,33)(H,25,28,29)(H,26,27,30)/t11?,12?,13-,14+,17-,18?/m0/s1.
What are the key properties of (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid is sourced from PubChem (CID 166941133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).