1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea

C24H20F5N5O2 — CID 59398534

IUPAC1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)Nc1cc(CCCC(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N5O2/c25-21(26)3-1-2-14-10-15(24(27,28)29)12-17(11-14)33-23(35)32-16-4-6-18(7-5-16)36-20-8-9-30-22-19(20)13-31-34-22/h4-13,21H,1-3H2,(H,30,31,34)(H2,32,33,35)
InChIKeyTWUWGQOUFWUIMP-UHFFFAOYSA-N
MW505.45 g/mol
LogP7.00
Rot. Bonds8

About 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea

1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 59398534) has the molecular formula C24H20F5N5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
PubChem CID59398534
Molecular FormulaC24H20F5N5O2
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)Nc1cc(CCCC(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N5O2/c25-21(26)3-1-2-14-10-15(24(27,28)29)12-17(11-14)33-23(35)32-16-4-6-18(7-5-16)36-20-8-9-30-22-19(20)13-31-34-22/h4-13,21H,1-3H2,(H,30,31,34)(H2,32,33,35)
InChIKeyTWUWGQOUFWUIMP-UHFFFAOYSA-N
XLogP7.00
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluoroethyl)-3-(trifluoromethyl)phenyl]-N-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]aziridin-1-ium-1-carboxamide
CID 162553002
6-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)-N-[4-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 59813795
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
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
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-N'-(4-fluorophenyl)-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]cyclopropane-1,1-dicarboxamide
CID 69179253
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
CID 46704065
4-[3-(1,1-difluoropropyl)-4-(2-fluoroethyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]butanamide
CID 162552987
N-(4-bromophenyl)-6-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)naphthalene-1-carboxamide
CID 59813514
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
CID 91668273
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-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea (CID 59398534) is 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ccnc3[nH]ncc23)cc1)Nc1cc(CCCC(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is TWUWGQOUFWUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O2/c25-21(26)3-1-2-14-10-15(24(27,28)29)12-17(11-14)33-23(35)32-16-4-6-18(7-5-16)36-20-8-9-30-22-19(20)13-31-34-22/h4-13,21H,1-3H2,(H,30,31,34)(H2,32,33,35).
What are the key properties of 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 505.45 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorobutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 59398534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).