methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C22H20F3N5O5 — CID 122637015

IUPACmethyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N5O5/c1-34-21(33)14-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(14)27-20(32)15-3-2-4-18(26-15)22(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,27,32)
InChIKeyQNVGNQMLYACTLX-UHFFFAOYSA-N
MW491.43 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 122637015) has the molecular formula C22H20F3N5O5 and a molecular weight of 491.43 g/mol. Its IUPAC name is methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID122637015
Molecular FormulaC22H20F3N5O5
Molecular Weight491.43 g/mol
Exact Mass491.14
IUPAC Namemethyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N5O5/c1-34-21(33)14-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(14)27-20(32)15-3-2-4-18(26-15)22(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,27,32)
InChIKeyQNVGNQMLYACTLX-UHFFFAOYSA-N
XLogP2.35
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 122637015) is methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is QNVGNQMLYACTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O5/c1-34-21(33)14-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(14)27-20(32)15-3-2-4-18(26-15)22(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,27,32).
What are the key properties of methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 491.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 122637015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).