methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate

C22H18FN5O3 — CID 66681586

IUPACmethyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C22H18FN5O3/c1-31-21(29)13-7-10-16(23)18(11-13)26-22(30)25-14-8-5-12(6-9-14)15-3-2-4-17-19(15)20(24)28-27-17/h2-11H,1H3,(H3,24,27,28)(H2,25,26,30)
InChIKeyVWAKGUBDAWPDNG-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.38
Rot. Bonds4

About methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate

methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate (PubChem CID 66681586) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate
PubChem CID66681586
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Namemethyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C22H18FN5O3/c1-31-21(29)13-7-10-16(23)18(11-13)26-22(30)25-14-8-5-12(6-9-14)15-3-2-4-17-19(15)20(24)28-27-17/h2-11H,1H3,(H3,24,27,28)(H2,25,26,30)
InChIKeyVWAKGUBDAWPDNG-UHFFFAOYSA-N
XLogP4.38
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate (CID 66681586) is methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate?
The InChIKey is VWAKGUBDAWPDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-31-21(29)13-7-10-16(23)18(11-13)26-22(30)25-14-8-5-12(6-9-14)15-3-2-4-17-19(15)20(24)28-27-17/h2-11H,1H3,(H3,24,27,28)(H2,25,26,30).
What are the key properties of methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate?
methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate has a molecular weight of 419.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-amino-1H-indazol-4-yl)phenyl]carbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 66681586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).