methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

C22H18F3N5O2 — CID 118663927

IUPACmethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25/h3-12H,26H2,1-2H3
InChIKeyXYHWOHGHDYEMRQ-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.31
Rot. Bonds4

About methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 118663927) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID118663927
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Namemethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25/h3-12H,26H2,1-2H3
InChIKeyXYHWOHGHDYEMRQ-UHFFFAOYSA-N
XLogP4.31
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 118663927) is methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is XYHWOHGHDYEMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-12(26)16-5-3-6-17(28-16)13-9-14(21(31)32-2)15-11-27-30(18(15)10-13)20-8-4-7-19(29-20)22(23,24)25/h3-12H,26H2,1-2H3.
What are the key properties of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 118663927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).