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

C20H14BrF2N5O2 — CID 137362883

IUPAC1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1cc(F)c(Oc2ccnc3[nH]cc(Br)c23)c(F)c1
InChIInChI=1S/C20H14BrF2N5O2/c21-13-10-26-19-17(13)16(4-6-25-19)30-18-14(22)7-12(8-15(18)23)28-20(29)27-9-11-3-1-2-5-24-11/h1-8,10H,9H2,(H,25,26)(H2,27,28,29)
InChIKeyRCLQIKMUWJJOGD-UHFFFAOYSA-N
MW474.27 g/mol
LogP5.11
Rot. Bonds5

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

1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 137362883) has the molecular formula C20H14BrF2N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID137362883
Molecular FormulaC20H14BrF2N5O2
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC Name1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1cc(F)c(Oc2ccnc3[nH]cc(Br)c23)c(F)c1
InChIInChI=1S/C20H14BrF2N5O2/c21-13-10-26-19-17(13)16(4-6-25-19)30-18-14(22)7-12(8-15(18)23)28-20(29)27-9-11-3-1-2-5-24-11/h1-8,10H,9H2,(H,25,26)(H2,27,28,29)
InChIKeyRCLQIKMUWJJOGD-UHFFFAOYSA-N
XLogP5.11
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137362336
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-[(3R)-oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 175773002
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-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 137362340
[(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
2-fluoro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191402
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-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362281
1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
CID 142494659
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285

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-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea (CID 137362883) is 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea is O=C(NCc1ccccn1)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-(pyridin-2-ylmethyl)urea?
The InChIKey is RCLQIKMUWJJOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5O2/c21-13-10-26-19-17(13)16(4-6-25-19)30-18-14(22)7-12(8-15(18)23)28-20(29)27-9-11-3-1-2-5-24-11/h1-8,10H,9H2,(H,25,26)(H2,27,28,29).
What are the key properties of 1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea?
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 474.27 g/mol, XLogP of 5.11, 5 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-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 137362883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).