methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C22H22F3N5O3 — CID 137377404

IUPACmethyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O3/c1-29-8-6-14(7-9-29)30-12-13-10-18(15(21(32)33-2)11-17(13)28-30)27-20(31)16-4-3-5-19(26-16)22(23,24)25/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31)
InChIKeyLYDURIMSCWGUPX-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 137377404) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID137377404
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namemethyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O3/c1-29-8-6-14(7-9-29)30-12-13-10-18(15(21(32)33-2)11-17(13)28-30)27-20(31)16-4-3-5-19(26-16)22(23,24)25/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31)
InChIKeyLYDURIMSCWGUPX-UHFFFAOYSA-N
XLogP3.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 137377404) is methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(C3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is LYDURIMSCWGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-29-8-6-14(7-9-29)30-12-13-10-18(15(21(32)33-2)11-17(13)28-30)27-20(31)16-4-3-5-19(26-16)22(23,24)25/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31).
What are the key properties of methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylpiperidin-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 137377404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).