1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea

C22H22F2N6O3 — CID 137362281

IUPAC1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESN#Cc1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCCCN4CCOCC4)cc3F)c12
InChIInChI=1S/C22H22F2N6O3/c23-16-10-15(29-22(31)27-3-1-5-30-6-8-32-9-7-30)11-17(24)20(16)33-18-2-4-26-21-19(18)14(12-25)13-28-21/h2,4,10-11,13H,1,3,5-9H2,(H,26,28)(H2,27,29,31)
InChIKeyZFWLBVMSMJLTQL-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.35
Rot. Bonds7

About 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 137362281) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID137362281
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESN#Cc1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCCCN4CCOCC4)cc3F)c12
InChIInChI=1S/C22H22F2N6O3/c23-16-10-15(29-22(31)27-3-1-5-30-6-8-32-9-7-30)11-17(24)20(16)33-18-2-4-26-21-19(18)14(12-25)13-28-21/h2,4,10-11,13H,1,3,5-9H2,(H,26,28)(H2,27,29,31)
InChIKeyZFWLBVMSMJLTQL-UHFFFAOYSA-N
XLogP3.35
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 137362340
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 142494704
1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137363779
1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362207
1-(3-morpholin-4-ylpropyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869740
1-(3,5-difluoro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 60543377
1-[3,5-difluoro-4-[[3-[(3R)-oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 175773002
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(1,3-oxazol-2-ylmethyl)urea
CID 137362570
1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137424215
1-[3,5-difluoro-4-[[3-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137362336
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 137362883
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea
CID 137362756

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 137362281) is 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea is N#Cc1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCCCN4CCOCC4)cc3F)c12.
What is the InChIKey of 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is ZFWLBVMSMJLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c23-16-10-15(29-22(31)27-3-1-5-30-6-8-32-9-7-30)11-17(24)20(16)33-18-2-4-26-21-19(18)14(12-25)13-28-21/h2,4,10-11,13H,1,3,5-9H2,(H,26,28)(H2,27,29,31).
What are the key properties of 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 456.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 137362281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).