methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate

C21H19ClF4N4O2 — CID 129166201

IUPACmethyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)nn(C3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)c2cc1F
InChIInChI=1S/C21H19ClF4N4O2/c1-11-13-9-14(20(31)32-2)16(23)10-17(13)30(28-11)12-5-7-29(8-6-12)18-4-3-15(22)19(27-18)21(24,25)26/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyBMTKKAMDMHEYPR-UHFFFAOYSA-N
MW470.85 g/mol
LogP5.18
Rot. Bonds3

About methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate

methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate (PubChem CID 129166201) has the molecular formula C21H19ClF4N4O2 and a molecular weight of 470.85 g/mol. Its IUPAC name is methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate
PubChem CID129166201
Molecular FormulaC21H19ClF4N4O2
Molecular Weight470.85 g/mol
Exact Mass470.11
IUPAC Namemethyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)nn(C3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)c2cc1F
InChIInChI=1S/C21H19ClF4N4O2/c1-11-13-9-14(20(31)32-2)16(23)10-17(13)30(28-11)12-5-7-29(8-6-12)18-4-3-15(22)19(27-18)21(24,25)26/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyBMTKKAMDMHEYPR-UHFFFAOYSA-N
XLogP5.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The IUPAC name of methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate (CID 129166201) is methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate.
What is the SMILES notation for methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The canonical SMILES for methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate is COC(=O)c1cc2c(C)nn(C3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)c2cc1F.
What is the InChIKey of methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The InChIKey is BMTKKAMDMHEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O2/c1-11-13-9-14(20(31)32-2)16(23)10-17(13)30(28-11)12-5-7-29(8-6-12)18-4-3-15(22)19(27-18)21(24,25)26/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate?
methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate has a molecular weight of 470.85 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate is sourced from PubChem (CID 129166201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).