1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea

C21H16FN7O — CID 86567546

IUPAC1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea
SMILESCc1cc(C#N)c(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cn2)c1
InChIInChI=1S/C21H16FN7O/c1-11-7-13(9-23)19(22)16(8-11)26-21(30)27-17-6-5-12(10-25-17)14-3-2-4-15-18(14)20(24)29-28-15/h2-8,10H,1H3,(H3,24,28,29)(H2,25,26,27,30)
InChIKeyAFIZAQOXEZSIEQ-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.17
Rot. Bonds3

About 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea

1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea (PubChem CID 86567546) has the molecular formula C21H16FN7O and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea
PubChem CID86567546
Molecular FormulaC21H16FN7O
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea
SMILESCc1cc(C#N)c(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cn2)c1
InChIInChI=1S/C21H16FN7O/c1-11-7-13(9-23)19(22)16(8-11)26-21(30)27-17-6-5-12(10-25-17)14-3-2-4-15-18(14)20(24)29-28-15/h2-8,10H,1H3,(H3,24,28,29)(H2,25,26,27,30)
InChIKeyAFIZAQOXEZSIEQ-UHFFFAOYSA-N
XLogP4.17
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea (CID 86567546) is 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea is Cc1cc(C#N)c(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cn2)c1.
What is the InChIKey of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea?
The InChIKey is AFIZAQOXEZSIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O/c1-11-7-13(9-23)19(22)16(8-11)26-21(30)27-17-6-5-12(10-25-17)14-3-2-4-15-18(14)20(24)29-28-15/h2-8,10H,1H3,(H3,24,28,29)(H2,25,26,27,30).
What are the key properties of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea?
1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea has a molecular weight of 401.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 86567546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).