[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol

C21H17F3N4O — CID 142428015

IUPAC[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol
SMILESCc1[nH]c2ncc(-c3cc(N)cc(-c4ncccc4CO)c3)cc2c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-11-18(21(22,23)24)17-8-15(9-27-20(17)28-11)13-5-14(7-16(25)6-13)19-12(10-29)3-2-4-26-19/h2-9,29H,10,25H2,1H3,(H,27,28)
InChIKeyYFHAZVQMCZPIQA-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.69
Rot. Bonds3

About [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol

[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol (PubChem CID 142428015) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol
PubChem CID142428015
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol
SMILESCc1[nH]c2ncc(-c3cc(N)cc(-c4ncccc4CO)c3)cc2c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-11-18(21(22,23)24)17-8-15(9-27-20(17)28-11)13-5-14(7-16(25)6-13)19-12(10-29)3-2-4-26-19/h2-9,29H,10,25H2,1H3,(H,27,28)
InChIKeyYFHAZVQMCZPIQA-UHFFFAOYSA-N
XLogP4.69
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol 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 [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol?
The IUPAC name of [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol (CID 142428015) is [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol.
What is the SMILES notation for [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol?
The canonical SMILES for [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol is Cc1[nH]c2ncc(-c3cc(N)cc(-c4ncccc4CO)c3)cc2c1C(F)(F)F.
What is the InChIKey of [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol?
The InChIKey is YFHAZVQMCZPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-11-18(21(22,23)24)17-8-15(9-27-20(17)28-11)13-5-14(7-16(25)6-13)19-12(10-29)3-2-4-26-19/h2-9,29H,10,25H2,1H3,(H,27,28).
What are the key properties of [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol?
[2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol has a molecular weight of 398.39 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-5-[2-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-pyridinyl]methanol is sourced from PubChem (CID 142428015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).