1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea

C21H15F4N5O — CID 70893598

IUPAC1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1cccc(C(F)(F)F)c1)c1ccc(-c2cccc3[nH]nc(N)c23)cc1F
InChIInChI=1S/C21H15F4N5O/c22-15-9-11(14-5-2-6-16-18(14)19(26)29-28-16)7-8-17(15)30(20(27)31)13-4-1-3-12(10-13)21(23,24)25/h1-10H,(H2,27,31)(H3,26,28,29)
InChIKeyNCTWGBMTYIXLOO-UHFFFAOYSA-N
MW429.38 g/mol
LogP5.19
Rot. Bonds3

About 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70893598) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID70893598
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1cccc(C(F)(F)F)c1)c1ccc(-c2cccc3[nH]nc(N)c23)cc1F
InChIInChI=1S/C21H15F4N5O/c22-15-9-11(14-5-2-6-16-18(14)19(26)29-28-16)7-8-17(15)30(20(27)31)13-4-1-3-12(10-13)21(23,24)25/h1-10H,(H2,27,31)(H3,26,28,29)
InChIKeyNCTWGBMTYIXLOO-UHFFFAOYSA-N
XLogP5.19
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 70893598) is 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea is NC(=O)N(c1cccc(C(F)(F)F)c1)c1ccc(-c2cccc3[nH]nc(N)c23)cc1F.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NCTWGBMTYIXLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-15-9-11(14-5-2-6-16-18(14)19(26)29-28-16)7-8-17(15)30(20(27)31)13-4-1-3-12(10-13)21(23,24)25/h1-10H,(H2,27,31)(H3,26,28,29).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 429.38 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70893598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).