2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol

C21H16F5N5O2 — CID 137079134

IUPAC2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(O)NCC(F)(F)F)cn3)c12
InChIInChI=1S/C21H16F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-8,19,28-29,32-33H,9H2,(H,27,31)
InChIKeyGPJTXPMVRREZAI-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.50
Rot. Bonds6

About 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol

2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137079134) has the molecular formula C21H16F5N5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137079134
Molecular FormulaC21H16F5N5O2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(O)NCC(F)(F)F)cn3)c12
InChIInChI=1S/C21H16F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-8,19,28-29,32-33H,9H2,(H,27,31)
InChIKeyGPJTXPMVRREZAI-UHFFFAOYSA-N
XLogP4.50
TPSA106.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}amino)butan-1-ol
CID 10872508
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-yl]phenol
CID 60026592
5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-yl]phenol
CID 60026772
3-[(E)-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
CID 135985503
3-[C-methyl-N-(5-morpholin-4-yl-2-pyridinyl)carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
CID 146462838
3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
CID 118723172
(6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)methanol
CID 49786097
1-[3-(Hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766790
US11420970, Example 144
CID 164850536
1H-indole-2,3-dione 3-{[5-(trifluoromethyl)-2-pyridinyl]hydrazone}
CID 2866330
N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 46880080
6-[(3-Fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155551394

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137079134) is 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is Oc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(O)NCC(F)(F)F)cn3)c12.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is GPJTXPMVRREZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O2/c22-11-2-1-3-12(23)17(11)13-6-14(18-15(30-13)8-28-20(18)33)31-16-5-4-10(7-27-16)19(32)29-9-21(24,25)26/h1-8,19,28-29,32-33H,9H2,(H,27,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 465.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137079134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).