1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea

C15H20F3N5O — CID 46331591

IUPAC1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
SMILESCCC(C)NC(=O)NCCCn1c(C(F)(F)F)nc2cccnc21
InChIInChI=1S/C15H20F3N5O/c1-3-10(2)21-14(24)20-8-5-9-23-12-11(6-4-7-19-12)22-13(23)15(16,17)18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H2,20,21,24)
InChIKeyVSUIKVKNKUYXNJ-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.94
Rot. Bonds6

About 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea

1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea (PubChem CID 46331591) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
PubChem CID46331591
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
SMILESCCC(C)NC(=O)NCCCn1c(C(F)(F)F)nc2cccnc21
InChIInChI=1S/C15H20F3N5O/c1-3-10(2)21-14(24)20-8-5-9-23-12-11(6-4-7-19-12)22-13(23)15(16,17)18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H2,20,21,24)
InChIKeyVSUIKVKNKUYXNJ-UHFFFAOYSA-N
XLogP2.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The IUPAC name of 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea (CID 46331591) is 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea is CCC(C)NC(=O)NCCCn1c(C(F)(F)F)nc2cccnc21.
What is the InChIKey of 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The InChIKey is VSUIKVKNKUYXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-3-10(2)21-14(24)20-8-5-9-23-12-11(6-4-7-19-12)22-13(23)15(16,17)18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea has a molecular weight of 343.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea is sourced from PubChem (CID 46331591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).