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

C23H24F2N6O3 — CID 171666103

IUPAC1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4ccn(C(C)C)n4)c23)c(F)c1
InChIInChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32)
InChIKeyAMSRRTXLQMAOQA-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.85
Rot. Bonds8

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

1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea (PubChem CID 171666103) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-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-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
PubChem CID171666103
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Name1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4ccn(C(C)C)n4)c23)c(F)c1
InChIInChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32)
InChIKeyAMSRRTXLQMAOQA-UHFFFAOYSA-N
XLogP4.85
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.85
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-propan-2-ylpyrazol-3-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-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea (CID 171666103) is 1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-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-propan-2-ylpyrazol-3-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-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(-c4ccn(C(C)C)n4)c23)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
The InChIKey is AMSRRTXLQMAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32).
What are the key properties of 1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea?
1-[3,5-difluoro-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea has a molecular weight of 470.48 g/mol, XLogP of 4.85, 8 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-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 171666103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).