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

C26H22FN7O — CID 174492333

IUPAC1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea
SMILESNCc1cc(N(C(N)=O)c2ccc(-c3ccc(-c4ccncc4)c4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C26H22FN7O/c27-22-8-5-19(13-17(22)14-28)34(26(30)35)18-3-1-15(2-4-18)20-6-7-21(16-9-11-31-12-10-16)24-23(20)25(29)33-32-24/h1-13H,14,28H2,(H2,30,35)(H3,29,32,33)
InChIKeyZUUJBDURCLDRMP-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.69
Rot. Bonds5

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

1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea (PubChem CID 174492333) has the molecular formula C26H22FN7O and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea
PubChem CID174492333
Molecular FormulaC26H22FN7O
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea
SMILESNCc1cc(N(C(N)=O)c2ccc(-c3ccc(-c4ccncc4)c4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C26H22FN7O/c27-22-8-5-19(13-17(22)14-28)34(26(30)35)18-3-1-15(2-4-18)20-6-7-21(16-9-11-31-12-10-16)24-23(20)25(29)33-32-24/h1-13H,14,28H2,(H2,30,35)(H3,29,32,33)
InChIKeyZUUJBDURCLDRMP-UHFFFAOYSA-N
XLogP4.69
TPSA139.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea (CID 174492333) is 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea is NCc1cc(N(C(N)=O)c2ccc(-c3ccc(-c4ccncc4)c4[nH]nc(N)c34)cc2)ccc1F.
What is the InChIKey of 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea?
The InChIKey is ZUUJBDURCLDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O/c27-22-8-5-19(13-17(22)14-28)34(26(30)35)18-3-1-15(2-4-18)20-6-7-21(16-9-11-31-12-10-16)24-23(20)25(29)33-32-24/h1-13H,14,28H2,(H2,30,35)(H3,29,32,33).
What are the key properties of 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea?
1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea has a molecular weight of 467.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-4-fluorophenyl]-1-[4-(3-amino-7-pyridin-4-yl-1H-indazol-4-yl)phenyl]urea is sourced from PubChem (CID 174492333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).