tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate

C27H26FN5O5 — CID 67000684

IUPACtert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H26FN5O5/c1-27(2,3)38-26(36)33-21-7-5-6-18(22(21)23(29)32-33)15-8-11-17(12-9-15)30-25(35)31-20-14-16(24(34)37-4)10-13-19(20)28/h5-14H,1-4H3,(H2,29,32)(H2,30,31,35)
InChIKeyLQNJFJWZLJGKRS-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate

tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate (PubChem CID 67000684) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate
PubChem CID67000684
Molecular FormulaC27H26FN5O5
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Nametert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate
SMILESCOC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H26FN5O5/c1-27(2,3)38-26(36)33-21-7-5-6-18(22(21)23(29)32-33)15-8-11-17(12-9-15)30-25(35)31-20-14-16(24(34)37-4)10-13-19(20)28/h5-14H,1-4H3,(H2,29,32)(H2,30,31,35)
InChIKeyLQNJFJWZLJGKRS-UHFFFAOYSA-N
XLogP5.64
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-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 tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate (CID 67000684) is tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate is COC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate?
The InChIKey is LQNJFJWZLJGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-27(2,3)38-26(36)33-21-7-5-6-18(22(21)23(29)32-33)15-8-11-17(12-9-15)30-25(35)31-20-14-16(24(34)37-4)10-13-19(20)28/h5-14H,1-4H3,(H2,29,32)(H2,30,31,35).
What are the key properties of tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate?
tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate has a molecular weight of 519.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[4-[(2-fluoro-5-methoxycarbonylphenyl)carbamoylamino]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 67000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).