1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea

C17H11F3N4O — CID 146591557

IUPAC1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H11F3N4O/c1-2-11-7-8-13-15(22-11)14(9-21-13)24-16(25)23-12-5-3-10(4-6-12)17(18,19)20/h1,3-9,21H,(H2,23,24,25)
InChIKeyXQKCOBPJLIGARE-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.21
Rot. Bonds2

About 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146591557) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146591557
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H11F3N4O/c1-2-11-7-8-13-15(22-11)14(9-21-13)24-16(25)23-12-5-3-10(4-6-12)17(18,19)20/h1,3-9,21H,(H2,23,24,25)
InChIKeyXQKCOBPJLIGARE-UHFFFAOYSA-N
XLogP4.21
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 146591557) is 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XQKCOBPJLIGARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-2-11-7-8-13-15(22-11)14(9-21-13)24-16(25)23-12-5-3-10(4-6-12)17(18,19)20/h1,3-9,21H,(H2,23,24,25).
What are the key properties of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 344.30 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).