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

C15H10BrF3N4O — CID 146591507

IUPAC1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C15H10BrF3N4O/c16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h1-7,20H,(H2,21,22,24)
InChIKeyJVTOSTFOCRBBDC-UHFFFAOYSA-N
MW399.17 g/mol
LogP4.99
Rot. Bonds2

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

1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146591507) has the molecular formula C15H10BrF3N4O and a molecular weight of 399.17 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146591507
Molecular FormulaC15H10BrF3N4O
Molecular Weight399.17 g/mol
Exact Mass398.00
IUPAC Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C15H10BrF3N4O/c16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h1-7,20H,(H2,21,22,24)
InChIKeyJVTOSTFOCRBBDC-UHFFFAOYSA-N
XLogP4.99
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 146591507) is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JVTOSTFOCRBBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N4O/c16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h1-7,20H,(H2,21,22,24).
What are the key properties of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 399.17 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146591507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).