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

C19H17BrF3N5O — CID 156576769

IUPAC1-(4-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]c2ncc(F)c(Br)c12
InChIInChI=1S/C19H17BrF3N5O/c20-16-12(21)8-25-17-15(16)14(9-26-17)28-18(29)27-11-1-2-13(24-7-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,26)(H2,27,28,29)
InChIKeyYIMXLPYKARWKPE-UHFFFAOYSA-N
MW468.28 g/mol
LogP5.80
Rot. Bonds3

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

1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (PubChem CID 156576769) has the molecular formula C19H17BrF3N5O and a molecular weight of 468.28 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
PubChem CID156576769
Molecular FormulaC19H17BrF3N5O
Molecular Weight468.28 g/mol
Exact Mass467.06
IUPAC Name1-(4-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]c2ncc(F)c(Br)c12
InChIInChI=1S/C19H17BrF3N5O/c20-16-12(21)8-25-17-15(16)14(9-26-17)28-18(29)27-11-1-2-13(24-7-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,26)(H2,27,28,29)
InChIKeyYIMXLPYKARWKPE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The IUPAC name of 1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (CID 156576769) is 1-(4-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-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(4-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]c2ncc(F)c(Br)c12.
What is the InChIKey of 1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The InChIKey is YIMXLPYKARWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O/c20-16-12(21)8-25-17-15(16)14(9-26-17)28-18(29)27-11-1-2-13(24-7-11)10-3-5-19(22,23)6-4-10/h1-2,7-10H,3-6H2,(H,25,26)(H2,27,28,29).
What are the key properties of 1-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
1-(4-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-(4-bromo-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is sourced from PubChem (CID 156576769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).