1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea

C22H23ClF3N5O3 — CID 137363031

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N5O3/c23-16-13-29-20-19(16)18(4-6-27-20)34-17-3-2-14(12-15(17)22(24,25)26)30-21(32)28-5-1-7-31-8-10-33-11-9-31/h2-4,6,12-13H,1,5,7-11H2,(H,27,29)(H2,28,30,32)
InChIKeyREDAJHGUHLSNIL-UHFFFAOYSA-N
MW497.91 g/mol
LogP4.87
Rot. Bonds7

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 137363031) has the molecular formula C22H23ClF3N5O3 and a molecular weight of 497.91 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID137363031
Molecular FormulaC22H23ClF3N5O3
Molecular Weight497.91 g/mol
Exact Mass497.14
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N5O3/c23-16-13-29-20-19(16)18(4-6-27-20)34-17-3-2-14(12-15(17)22(24,25)26)30-21(32)28-5-1-7-31-8-10-33-11-9-31/h2-4,6,12-13H,1,5,7-11H2,(H,27,29)(H2,28,30,32)
InChIKeyREDAJHGUHLSNIL-UHFFFAOYSA-N
XLogP4.87
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 137363031) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea is O=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is REDAJHGUHLSNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3/c23-16-13-29-20-19(16)18(4-6-27-20)34-17-3-2-14(12-15(17)22(24,25)26)30-21(32)28-5-1-7-31-8-10-33-11-9-31/h2-4,6,12-13H,1,5,7-11H2,(H,27,29)(H2,28,30,32).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 497.91 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 137363031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).