1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

C19H17BrF3N5O — CID 156576771

IUPAC1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2nc(Br)c(F)cc12
InChIInChI=1S/C19H17BrF3N5O/c20-16-13(21)7-12-15(9-25-17(12)28-16)27-18(29)26-11-1-2-14(24-8-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,28)(H2,26,27,29)
InChIKeyREEUABQOHLLYNG-UHFFFAOYSA-N
MW468.28 g/mol
LogP5.80
Rot. Bonds3

About 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (PubChem CID 156576771) has the molecular formula C19H17BrF3N5O and a molecular weight of 468.28 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
PubChem CID156576771
Molecular FormulaC19H17BrF3N5O
Molecular Weight468.28 g/mol
Exact Mass467.06
IUPAC Name1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2nc(Br)c(F)cc12
InChIInChI=1S/C19H17BrF3N5O/c20-16-13(21)7-12-15(9-25-17(12)28-16)27-18(29)26-11-1-2-14(24-8-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,28)(H2,26,27,29)
InChIKeyREEUABQOHLLYNG-UHFFFAOYSA-N
XLogP5.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.28
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The IUPAC name of 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (CID 156576771) is 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2nc(Br)c(F)cc12.
What is the InChIKey of 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The InChIKey is REEUABQOHLLYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O/c20-16-13(21)7-12-15(9-25-17(12)28-16)27-18(29)26-11-1-2-14(24-8-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,28)(H2,26,27,29).
What are the key properties of 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea has a molecular weight of 468.28 g/mol, XLogP of 5.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is sourced from PubChem (CID 156576771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).