6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde

C22H21F3N8O2 — CID 122573624

IUPAC6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde
SMILESCOCCNc1cc(Nc2ccnn2-c2ccc(-c3cnn(C)c3)c(C=O)n2)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-32-12-14(10-29-32)15-3-4-20(30-18(15)13-34)33-21(5-6-28-33)31-19-9-17(26-7-8-35-2)16(11-27-19)22(23,24)25/h3-6,9-13H,7-8H2,1-2H3,(H2,26,27,31)
InChIKeyQMTNOVWAIJKMDA-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.70
Rot. Bonds9

About 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde

6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde (PubChem CID 122573624) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde
PubChem CID122573624
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde
SMILESCOCCNc1cc(Nc2ccnn2-c2ccc(-c3cnn(C)c3)c(C=O)n2)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-32-12-14(10-29-32)15-3-4-20(30-18(15)13-34)33-21(5-6-28-33)31-19-9-17(26-7-8-35-2)16(11-27-19)22(23,24)25/h3-6,9-13H,7-8H2,1-2H3,(H2,26,27,31)
InChIKeyQMTNOVWAIJKMDA-UHFFFAOYSA-N
XLogP3.70
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde?
The IUPAC name of 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde (CID 122573624) is 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde is COCCNc1cc(Nc2ccnn2-c2ccc(-c3cnn(C)c3)c(C=O)n2)ncc1C(F)(F)F.
What is the InChIKey of 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde?
The InChIKey is QMTNOVWAIJKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-32-12-14(10-29-32)15-3-4-20(30-18(15)13-34)33-21(5-6-28-33)31-19-9-17(26-7-8-35-2)16(11-27-19)22(23,24)25/h3-6,9-13H,7-8H2,1-2H3,(H2,26,27,31).
What are the key properties of 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde?
6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde has a molecular weight of 486.46 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]-3-(1-methylpyrazol-4-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 122573624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).