5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C21H18F3N7O5 — CID 167831833

IUPAC5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C1c2nc[nH]c2CCN1C(=O)c1ccc2[nH]nc(C(=O)O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N7O3.C2HF3O2/c1-25-14(4-6-22-25)17-16-13(20-9-21-16)5-7-26(17)18(27)10-2-3-12-11(8-10)15(19(28)29)24-23-12;3-2(4,5)1(6)7/h2-4,6,8-9,17H,5,7H2,1H3,(H,20,21)(H,23,24)(H,28,29);(H,6,7)
InChIKeyXFRZEYCALHEMHH-UHFFFAOYSA-N
MW505.41 g/mol
LogP2.14
Rot. Bonds3

About 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167831833) has the molecular formula C21H18F3N7O5 and a molecular weight of 505.41 g/mol. Its IUPAC name is 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167831833
Molecular FormulaC21H18F3N7O5
Molecular Weight505.41 g/mol
Exact Mass505.13
IUPAC Name5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C1c2nc[nH]c2CCN1C(=O)c1ccc2[nH]nc(C(=O)O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N7O3.C2HF3O2/c1-25-14(4-6-22-25)17-16-13(20-9-21-16)5-7-26(17)18(27)10-2-3-12-11(8-10)15(19(28)29)24-23-12;3-2(4,5)1(6)7/h2-4,6,8-9,17H,5,7H2,1H3,(H,20,21)(H,23,24)(H,28,29);(H,6,7)
InChIKeyXFRZEYCALHEMHH-UHFFFAOYSA-N
XLogP2.14
TPSA170.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167831833) is 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cn1nccc1C1c2nc[nH]c2CCN1C(=O)c1ccc2[nH]nc(C(=O)O)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFRZEYCALHEMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3.C2HF3O2/c1-25-14(4-6-22-25)17-16-13(20-9-21-16)5-7-26(17)18(27)10-2-3-12-11(8-10)15(19(28)29)24-23-12;3-2(4,5)1(6)7/h2-4,6,8-9,17H,5,7H2,1H3,(H,20,21)(H,23,24)(H,28,29);(H,6,7).
What are the key properties of 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167831833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).