1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea

C25H21FN6OS — CID 150353802

IUPAC1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ccsc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C25H21FN6OS/c26-20-8-1-14(12-27)11-21(20)30-25(33)29-17-4-2-15(3-5-17)18-6-7-19(16-9-10-34-13-16)23-22(18)24(28)32-31-23/h1-11,13H,12,27H2,(H3,28,31,32)(H2,29,30,33)
InChIKeyGUHIJDXUSRXCRF-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.78
Rot. Bonds5

About 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea

1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea (PubChem CID 150353802) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea
PubChem CID150353802
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ccsc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C25H21FN6OS/c26-20-8-1-14(12-27)11-21(20)30-25(33)29-17-4-2-15(3-5-17)18-6-7-19(16-9-10-34-13-16)23-22(18)24(28)32-31-23/h1-11,13H,12,27H2,(H3,28,31,32)(H2,29,30,33)
InChIKeyGUHIJDXUSRXCRF-UHFFFAOYSA-N
XLogP5.78
TPSA121.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea?
The IUPAC name of 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea (CID 150353802) is 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea is NCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ccsc4)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea?
The InChIKey is GUHIJDXUSRXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c26-20-8-1-14(12-27)11-21(20)30-25(33)29-17-4-2-15(3-5-17)18-6-7-19(16-9-10-34-13-16)23-22(18)24(28)32-31-23/h1-11,13H,12,27H2,(H3,28,31,32)(H2,29,30,33).
What are the key properties of 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea?
1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea has a molecular weight of 472.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-fluorophenyl]-3-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]urea is sourced from PubChem (CID 150353802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).