1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea

C19H20BrF2N5O2 — CID 137362562

IUPAC1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Br)c23)c(F)c1
InChIInChI=1S/C19H20BrF2N5O2/c1-27(2)7-3-5-24-19(28)26-11-8-13(21)17(14(22)9-11)29-15-4-6-23-18-16(15)12(20)10-25-18/h4,6,8-10H,3,5,7H2,1-2H3,(H,23,25)(H2,24,26,28)
InChIKeyQBSLGOQRYRYOJG-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.47
Rot. Bonds7

About 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea

1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 137362562) has the molecular formula C19H20BrF2N5O2 and a molecular weight of 468.30 g/mol. Its IUPAC name is 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea
PubChem CID137362562
Molecular FormulaC19H20BrF2N5O2
Molecular Weight468.30 g/mol
Exact Mass467.08
IUPAC Name1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Br)c23)c(F)c1
InChIInChI=1S/C19H20BrF2N5O2/c1-27(2)7-3-5-24-19(28)26-11-8-13(21)17(14(22)9-11)29-15-4-6-23-18-16(15)12(20)10-25-18/h4,6,8-10H,3,5,7H2,1-2H3,(H,23,25)(H2,24,26,28)
InChIKeyQBSLGOQRYRYOJG-UHFFFAOYSA-N
XLogP4.47
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 137362883
1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea
CID 161353980
1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362281
N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 137424183
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
2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135261095
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 137362503
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-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea
CID 142494809
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
[(5R)-2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5,6-dihydro-4H-1,3-oxazin-5-yl]methanol
CID 175773013
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
CID 137362154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea (CID 137362562) is 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea is CN(C)CCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(Br)c23)c(F)c1.
What is the InChIKey of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is QBSLGOQRYRYOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2N5O2/c1-27(2)7-3-5-24-19(28)26-11-8-13(21)17(14(22)9-11)29-15-4-6-23-18-16(15)12(20)10-25-18/h4,6,8-10H,3,5,7H2,1-2H3,(H,23,25)(H2,24,26,28).
What are the key properties of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea?
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 468.30 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 137362562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).