tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane

C25H31FN4O2 — CID 142542356

IUPACtert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane
SMILESCC.CNCc1cc(C)c(-c2cc3c(C)nn(C(=O)OC(C)(C)C)c3cc2C#N)c(F)c1
InChIInChI=1S/C23H25FN4O2.C2H6/c1-13-7-15(12-26-6)8-19(24)21(13)18-10-17-14(2)27-28(20(17)9-16(18)11-25)22(29)30-23(3,4)5;1-2/h7-10,26H,12H2,1-6H3;1-2H3
InChIKeyMLCPTWWUZHACNF-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane

tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane (PubChem CID 142542356) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane
PubChem CID142542356
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane
SMILESCC.CNCc1cc(C)c(-c2cc3c(C)nn(C(=O)OC(C)(C)C)c3cc2C#N)c(F)c1
InChIInChI=1S/C23H25FN4O2.C2H6/c1-13-7-15(12-26-6)8-19(24)21(13)18-10-17-14(2)27-28(20(17)9-16(18)11-25)22(29)30-23(3,4)5;1-2/h7-10,26H,12H2,1-6H3;1-2H3
InChIKeyMLCPTWWUZHACNF-UHFFFAOYSA-N
XLogP5.86
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane (CID 142542356) is tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane is CC.CNCc1cc(C)c(-c2cc3c(C)nn(C(=O)OC(C)(C)C)c3cc2C#N)c(F)c1.
What is the InChIKey of tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane?
The InChIKey is MLCPTWWUZHACNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.C2H6/c1-13-7-15(12-26-6)8-19(24)21(13)18-10-17-14(2)27-28(20(17)9-16(18)11-25)22(29)30-23(3,4)5;1-2/h7-10,26H,12H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane?
tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane has a molecular weight of 438.55 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane is sourced from PubChem (CID 142542356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).