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

C22H24ClF2N5O2 — CID 137362269

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C22H24ClF2N5O2/c23-15-13-28-21-19(15)18(5-7-26-21)32-20-16(24)11-14(12-17(20)25)29-22(31)27-6-4-10-30-8-2-1-3-9-30/h5,7,11-13H,1-4,6,8-10H2,(H,26,28)(H2,27,29,31)
InChIKeyUAHRUQKPJLCMON-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.28
Rot. Bonds7

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

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 137362269) has the molecular formula C22H24ClF2N5O2 and a molecular weight of 463.92 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea
PubChem CID137362269
Molecular FormulaC22H24ClF2N5O2
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C22H24ClF2N5O2/c23-15-13-28-21-19(15)18(5-7-26-21)32-20-16(24)11-14(12-17(20)25)29-22(31)27-6-4-10-30-8-2-1-3-9-30/h5,7,11-13H,1-4,6,8-10H2,(H,26,28)(H2,27,29,31)
InChIKeyUAHRUQKPJLCMON-UHFFFAOYSA-N
XLogP5.28
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea (CID 137362269) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea is O=C(NCCCN1CCCCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is UAHRUQKPJLCMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5O2/c23-15-13-28-21-19(15)18(5-7-26-21)32-20-16(24)11-14(12-17(20)25)29-22(31)27-6-4-10-30-8-2-1-3-9-30/h5,7,11-13H,1-4,6,8-10H2,(H,26,28)(H2,27,29,31).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 463.92 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 137362269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).