1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea

C21H18FN5O2 — CID 69168857

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2cccc3[nH]nc(N)c23)cc1)c1cc(CO)ccc1F
InChIInChI=1S/C21H18FN5O2/c22-16-9-4-12(11-28)10-18(16)27(21(24)29)14-7-5-13(6-8-14)15-2-1-3-17-19(15)20(23)26-25-17/h1-10,28H,11H2,(H2,24,29)(H3,23,25,26)
InChIKeyNPRLANMBJIBCPT-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea (PubChem CID 69168857) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea
PubChem CID69168857
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2cccc3[nH]nc(N)c23)cc1)c1cc(CO)ccc1F
InChIInChI=1S/C21H18FN5O2/c22-16-9-4-12(11-28)10-18(16)27(21(24)29)14-7-5-13(6-8-14)15-2-1-3-17-19(15)20(23)26-25-17/h1-10,28H,11H2,(H2,24,29)(H3,23,25,26)
InChIKeyNPRLANMBJIBCPT-UHFFFAOYSA-N
XLogP3.66
TPSA121.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea (CID 69168857) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea is NC(=O)N(c1ccc(-c2cccc3[nH]nc(N)c23)cc1)c1cc(CO)ccc1F.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea?
The InChIKey is NPRLANMBJIBCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-16-9-4-12(11-28)10-18(16)27(21(24)29)14-7-5-13(6-8-14)15-2-1-3-17-19(15)20(23)26-25-17/h1-10,28H,11H2,(H2,24,29)(H3,23,25,26).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea has a molecular weight of 391.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-[2-fluoro-5-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 69168857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).