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

C21H19F3N4O4 — CID 137377352

IUPACmethyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4O4/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29)
InChIKeyJSCSDCWYWCORHO-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.84
Rot. Bonds4

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

methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 137377352) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID137377352
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Namemethyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4O4/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29)
InChIKeyJSCSDCWYWCORHO-UHFFFAOYSA-N
XLogP3.84
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Irak4-IN-20
CID 121364971
CID 146386401
CID 146386401
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
US10308634, Example 3
CID 121364974
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146380057
N-[2-(azetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146386400
US10435396, Example 55
CID 137377404
US10435396, Example 53
CID 137377455
N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146598926
N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437467
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 137377352) is methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(C3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is JSCSDCWYWCORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29).
What are the key properties of methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 448.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 137377352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).