1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea

C24H20F4N4O3 — CID 67537822

IUPAC1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3c2ccn3O)cc1)Nc1ccc(CCCF)c(C(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O3/c25-11-1-2-15-3-4-17(14-20(15)24(26,27)28)31-23(33)30-16-5-7-18(8-6-16)35-21-9-12-29-22-19(21)10-13-32(22)34/h3-10,12-14,34H,1-2,11H2,(H2,30,31,33)
InChIKeyTWTLHYIOABKVPF-UHFFFAOYSA-N
MW488.44 g/mol
LogP6.63
Rot. Bonds7

About 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea

1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea (PubChem CID 67537822) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea
PubChem CID67537822
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3c2ccn3O)cc1)Nc1ccc(CCCF)c(C(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O3/c25-11-1-2-15-3-4-17(14-20(15)24(26,27)28)31-23(33)30-16-5-7-18(8-6-16)35-21-9-12-29-22-19(21)10-13-32(22)34/h3-10,12-14,34H,1-2,11H2,(H2,30,31,33)
InChIKeyTWTLHYIOABKVPF-UHFFFAOYSA-N
XLogP6.63
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423
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CID 162553002
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
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CID 71542471
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
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1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
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1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11386518
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122312192
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
CID 24850090
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea (CID 67537822) is 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc3c2ccn3O)cc1)Nc1ccc(CCCF)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea?
The InChIKey is TWTLHYIOABKVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c25-11-1-2-15-3-4-17(14-20(15)24(26,27)28)31-23(33)30-16-5-7-18(8-6-16)35-21-9-12-29-22-19(21)10-13-32(22)34/h3-10,12-14,34H,1-2,11H2,(H2,30,31,33).
What are the key properties of 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea?
1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea has a molecular weight of 488.44 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 67537822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).