1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea

C20H17F2N5O3S — CID 171666102

IUPAC1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4cncs4)c23)c(F)c1
InChIInChI=1S/C20H17F2N5O3S/c1-29-5-4-25-20(28)27-11-6-13(21)18(14(22)7-11)30-15-2-3-24-19-17(15)12(8-26-19)16-9-23-10-31-16/h2-3,6-10H,4-5H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyGESKELIKUUWDIY-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.52
Rot. Bonds7

About 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea

1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea (PubChem CID 171666102) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
PubChem CID171666102
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
IUPAC Name1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4cncs4)c23)c(F)c1
InChIInChI=1S/C20H17F2N5O3S/c1-29-5-4-25-20(28)27-11-6-13(21)18(14(22)7-11)30-15-2-3-24-19-17(15)12(8-26-19)16-9-23-10-31-16/h2-3,6-10H,4-5H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyGESKELIKUUWDIY-UHFFFAOYSA-N
XLogP4.52
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea (CID 171666102) is 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4cncs4)c23)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
The InChIKey is GESKELIKUUWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c1-29-5-4-25-20(28)27-11-6-13(21)18(14(22)7-11)30-15-2-3-24-19-17(15)12(8-26-19)16-9-23-10-31-16/h2-3,6-10H,4-5H2,1H3,(H,24,26)(H2,25,27,28).
What are the key properties of 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea has a molecular weight of 445.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 171666102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).