2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C17H13F3N4O3 — CID 139354075

IUPAC2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc2c(c1-c1cc3nccc(C(=O)O)c3[nH]1)CC(OC(F)(F)F)C=C2
InChIInChI=1S/C17H13F3N4O3/c1-24-15(10-6-8(27-17(18,19)20)2-3-11(10)23-24)13-7-12-14(22-13)9(16(25)26)4-5-21-12/h2-5,7-8,22H,6H2,1H3,(H,25,26)
InChIKeyFELNSXAXBMKSRC-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 139354075) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID139354075
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc2c(c1-c1cc3nccc(C(=O)O)c3[nH]1)CC(OC(F)(F)F)C=C2
InChIInChI=1S/C17H13F3N4O3/c1-24-15(10-6-8(27-17(18,19)20)2-3-11(10)23-24)13-7-12-14(22-13)9(16(25)26)4-5-21-12/h2-5,7-8,22H,6H2,1H3,(H,25,26)
InChIKeyFELNSXAXBMKSRC-UHFFFAOYSA-N
XLogP3.14
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 139354075) is 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is Cn1nc2c(c1-c1cc3nccc(C(=O)O)c3[nH]1)CC(OC(F)(F)F)C=C2.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is FELNSXAXBMKSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-24-15(10-6-8(27-17(18,19)20)2-3-11(10)23-24)13-7-12-14(22-13)9(16(25)26)4-5-21-12/h2-5,7-8,22H,6H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 378.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethoxy)-4,5-dihydroindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 139354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).