1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

C26H26F3N5O4 — CID 51040341

IUPAC1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCOCCOCCNc1cc(-c2ccc(NC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N5O4/c1-36-11-12-37-10-9-30-20-14-22(23-16-31-34-24(23)15-20)17-5-7-18(8-6-17)32-25(35)33-19-3-2-4-21(13-19)38-26(27,28)29/h2-8,13-16,30H,9-12H2,1H3,(H,31,34)(H2,32,33,35)
InChIKeyCVMZLUOUHUPTLO-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.85
Rot. Bonds11

About 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 51040341) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID51040341
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCOCCOCCNc1cc(-c2ccc(NC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N5O4/c1-36-11-12-37-10-9-30-20-14-22(23-16-31-34-24(23)15-20)17-5-7-18(8-6-17)32-25(35)33-19-3-2-4-21(13-19)38-26(27,28)29/h2-8,13-16,30H,9-12H2,1H3,(H,31,34)(H2,32,33,35)
InChIKeyCVMZLUOUHUPTLO-UHFFFAOYSA-N
XLogP5.85
TPSA109.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040340
N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
CID 51039688
2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate
CID 123695772
N-[3-(2-methoxyethoxy)propyl]-3-(trifluoromethoxy)aniline
CID 103409365
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 25135088
1-[4-(2-amino-4-pyridinyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142716778
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 141154370
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 174719132
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 51040341) is 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is COCCOCCNc1cc(-c2ccc(NC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1.
What is the InChIKey of 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is CVMZLUOUHUPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-36-11-12-37-10-9-30-20-14-22(23-16-31-34-24(23)15-20)17-5-7-18(8-6-17)32-25(35)33-19-3-2-4-21(13-19)38-26(27,28)29/h2-8,13-16,30H,9-12H2,1H3,(H,31,34)(H2,32,33,35).
What are the key properties of 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 529.52 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 51040341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).