5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide

C21H17F3N8O2 — CID 11590915

IUPAC5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cc2)c1N
InChIInChI=1S/C21H17F3N8O2/c22-21(23,24)12-2-7-16(32-9-1-8-28-32)15(10-12)30-20(34)29-13-3-5-14(6-4-13)31-11-27-17(18(31)25)19(26)33/h1-11H,25H2,(H2,26,33)(H2,29,30,34)
InChIKeyJLQSBUGCCDTQJJ-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.40
Rot. Bonds5

About 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide

5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide (PubChem CID 11590915) has the molecular formula C21H17F3N8O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
PubChem CID11590915
Molecular FormulaC21H17F3N8O2
Molecular Weight470.42 g/mol
Exact Mass470.14
IUPAC Name5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cc2)c1N
InChIInChI=1S/C21H17F3N8O2/c22-21(23,24)12-2-7-16(32-9-1-8-28-32)15(10-12)30-20(34)29-13-3-5-14(6-4-13)31-11-27-17(18(31)25)19(26)33/h1-11H,25H2,(H2,26,33)(H2,29,30,34)
InChIKeyJLQSBUGCCDTQJJ-UHFFFAOYSA-N
XLogP3.40
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide (CID 11590915) is 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide is NC(=O)c1ncn(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cc2)c1N.
What is the InChIKey of 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide?
The InChIKey is JLQSBUGCCDTQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O2/c22-21(23,24)12-2-7-16(32-9-1-8-28-32)15(10-12)30-20(34)29-13-3-5-14(6-4-13)31-11-27-17(18(31)25)19(26)33/h1-11H,25H2,(H2,26,33)(H2,29,30,34).
What are the key properties of 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide?
5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide has a molecular weight of 470.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 11590915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).