methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate

C18H17F2N3O2 — CID 44550471

IUPACmethyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate
SMILESCOC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12
InChIInChI=1S/C18H17F2N3O2/c1-25-18(24)15-4-2-3-13-11-23(22-17(13)15)14-7-5-12(6-8-14)9-21-10-16(19)20/h2-8,11,16,21H,9-10H2,1H3
InChIKeyGXIHOZXNGIZRBP-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate

methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate (PubChem CID 44550471) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate
PubChem CID44550471
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Namemethyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate
SMILESCOC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12
InChIInChI=1S/C18H17F2N3O2/c1-25-18(24)15-4-2-3-13-11-23(22-17(13)15)14-7-5-12(6-8-14)9-21-10-16(19)20/h2-8,11,16,21H,9-10H2,1H3
InChIKeyGXIHOZXNGIZRBP-UHFFFAOYSA-N
XLogP3.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate?
The IUPAC name of methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate (CID 44550471) is methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate?
The canonical SMILES for methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate is COC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12.
What is the InChIKey of methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate?
The InChIKey is GXIHOZXNGIZRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-25-18(24)15-4-2-3-13-11-23(22-17(13)15)14-7-5-12(6-8-14)9-21-10-16(19)20/h2-8,11,16,21H,9-10H2,1H3.
What are the key properties of methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate?
methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate is sourced from PubChem (CID 44550471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).