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

C18H16BrClF2N6O — CID 156576861

IUPAC1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCC(F)(F)CC2)c(Cl)c1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C18H16BrClF2N6O/c19-14-2-1-12-15(27-14)13(9-23-12)26-17(29)25-10-7-11(20)16(24-8-10)28-5-3-18(21,22)4-6-28/h1-2,7-9,23H,3-6H2,(H2,25,26,29)
InChIKeyDOQFRWYQBUHSQF-UHFFFAOYSA-N
MW485.72 g/mol
LogP5.25
Rot. Bonds3

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

1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea (PubChem CID 156576861) has the molecular formula C18H16BrClF2N6O and a molecular weight of 485.72 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
PubChem CID156576861
Molecular FormulaC18H16BrClF2N6O
Molecular Weight485.72 g/mol
Exact Mass484.02
IUPAC Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCC(F)(F)CC2)c(Cl)c1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C18H16BrClF2N6O/c19-14-2-1-12-15(27-14)13(9-23-12)26-17(29)25-10-7-11(20)16(24-8-10)28-5-3-18(21,22)4-6-28/h1-2,7-9,23H,3-6H2,(H2,25,26,29)
InChIKeyDOQFRWYQBUHSQF-UHFFFAOYSA-N
XLogP5.25
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
1-[5-chloro-6-(3,3-difluoro-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576736
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772
1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576796
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217590
1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576792
1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576759
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 171401460
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576782

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea (CID 156576861) is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea is O=C(Nc1cnc(N2CCC(F)(F)CC2)c(Cl)c1)Nc1c[nH]c2ccc(Br)nc12.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea?
The InChIKey is DOQFRWYQBUHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF2N6O/c19-14-2-1-12-15(27-14)13(9-23-12)26-17(29)25-10-7-11(20)16(24-8-10)28-5-3-18(21,22)4-6-28/h1-2,7-9,23H,3-6H2,(H2,25,26,29).
What are the key properties of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea?
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea has a molecular weight of 485.72 g/mol, XLogP of 5.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 156576861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).