methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate

C24H21N5O2 — CID 118973821

IUPACmethyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#Cc2c3cccc(N(C)c4ccccc4)c3nn2C)c1N
InChIInChI=1S/C24H21N5O2/c1-28(16-8-5-4-6-9-16)21-11-7-10-17-20(29(2)27-23(17)21)13-12-19-22(25)18(14-15-26-19)24(30)31-3/h4-11,14-15H,25H2,1-3H3
InChIKeyKHDTVCARFJKQBW-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate

methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate (PubChem CID 118973821) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate
PubChem CID118973821
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Namemethyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#Cc2c3cccc(N(C)c4ccccc4)c3nn2C)c1N
InChIInChI=1S/C24H21N5O2/c1-28(16-8-5-4-6-9-16)21-11-7-10-17-20(29(2)27-23(17)21)13-12-19-22(25)18(14-15-26-19)24(30)31-3/h4-11,14-15H,25H2,1-3H3
InChIKeyKHDTVCARFJKQBW-UHFFFAOYSA-N
XLogP3.50
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate (CID 118973821) is methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C#Cc2c3cccc(N(C)c4ccccc4)c3nn2C)c1N.
What is the InChIKey of methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?
The InChIKey is KHDTVCARFJKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-28(16-8-5-4-6-9-16)21-11-7-10-17-20(29(2)27-23(17)21)13-12-19-22(25)18(14-15-26-19)24(30)31-3/h4-11,14-15H,25H2,1-3H3.
What are the key properties of methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate?
methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-[2-methyl-7-(N-methylanilino)indazol-3-yl]ethynyl]pyridine-4-carboxylate is sourced from PubChem (CID 118973821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).