1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H28F4N6O3 — CID 66680715

IUPAC1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(OCCCN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C28H28F4N6O3/c29-21-8-4-18(28(30,31)32)16-22(21)35-27(39)34-19-5-2-17(3-6-19)20-7-9-23(25-24(20)26(33)37-36-25)41-13-1-10-38-11-14-40-15-12-38/h2-9,16H,1,10-15H2,(H3,33,36,37)(H2,34,35,39)
InChIKeyFSRHCDQDKIDNKT-UHFFFAOYSA-N
MW572.56 g/mol
LogP5.72
Rot. Bonds8

About 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 66680715) has the molecular formula C28H28F4N6O3 and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID66680715
Molecular FormulaC28H28F4N6O3
Molecular Weight572.56 g/mol
Exact Mass572.22
IUPAC Name1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(OCCCN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C28H28F4N6O3/c29-21-8-4-18(28(30,31)32)16-22(21)35-27(39)34-19-5-2-17(3-6-19)20-7-9-23(25-24(20)26(33)37-36-25)41-13-1-10-38-11-14-40-15-12-38/h2-9,16H,1,10-15H2,(H3,33,36,37)(H2,34,35,39)
InChIKeyFSRHCDQDKIDNKT-UHFFFAOYSA-N
XLogP5.72
TPSA117.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.72
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-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680975
1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680959
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
CID 159650775
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 70993541
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[4-[4-amino-7-(1H-indol-6-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451070
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143480302

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 66680715) is 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2c(OCCCN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FSRHCDQDKIDNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3/c29-21-8-4-18(28(30,31)32)16-22(21)35-27(39)34-19-5-2-17(3-6-19)20-7-9-23(25-24(20)26(33)37-36-25)41-13-1-10-38-11-14-40-15-12-38/h2-9,16H,1,10-15H2,(H3,33,36,37)(H2,34,35,39).
What are the key properties of 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 572.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66680715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).