1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

C23H19F5N4O2 — CID 162552988

IUPAC1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(NC1=CCC(CC(F)F)C(C(F)(F)F)=C1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C23H19F5N4O2/c24-20(25)11-13-1-2-15(12-18(13)23(26,27)28)32-22(33)31-14-3-5-16(6-4-14)34-19-8-10-30-21-17(19)7-9-29-21/h2-10,12-13,20H,1,11H2,(H,29,30)(H2,31,32,33)
InChIKeyLHWNDMVKTZZTIK-UHFFFAOYSA-N
MW478.42 g/mol
LogP6.52
Rot. Bonds6

About 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 162552988) has the molecular formula C23H19F5N4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
PubChem CID162552988
Molecular FormulaC23H19F5N4O2
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(NC1=CCC(CC(F)F)C(C(F)(F)F)=C1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C23H19F5N4O2/c24-20(25)11-13-1-2-15(12-18(13)23(26,27)28)32-22(33)31-14-3-5-16(6-4-14)34-19-8-10-30-21-17(19)7-9-29-21/h2-10,12-13,20H,1,11H2,(H,29,30)(H2,31,32,33)
InChIKeyLHWNDMVKTZZTIK-UHFFFAOYSA-N
XLogP6.52
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea with MolForge

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Related Compounds

1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
CID 59398534
4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
CID 162552987
N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2,2,2-trifluoroacetamide
CID 59740996
5-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036195
2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260912
[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
CID 157277106
N-cyclohexyl-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 142405243
2-amino-N-cyclohexyl-3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]propanamide
CID 135260911
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
4-(4-butoxyphenoxy)-1H-pyrrolo[2,3-b]pyridine
CID 71016217
1-[4-(3-fluoropropyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-hydroxypyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]urea
CID 67537822
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (CID 162552988) is 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is O=C(NC1=CCC(CC(F)F)C(C(F)(F)F)=C1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is LHWNDMVKTZZTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O2/c24-20(25)11-13-1-2-15(12-18(13)23(26,27)28)32-22(33)31-14-3-5-16(6-4-14)34-19-8-10-30-21-17(19)7-9-29-21/h2-10,12-13,20H,1,11H2,(H,29,30)(H2,31,32,33).
What are the key properties of 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 478.42 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 162552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).