1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea

C27H27F3N6O2 — CID 66680683

IUPAC1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2cccc3c2c(N)nn3CCN2CCOCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c28-27(29,30)19-3-1-4-21(17-19)36(26(32)37)20-9-7-18(8-10-20)22-5-2-6-23-24(22)25(31)33-35(23)12-11-34-13-15-38-16-14-34/h1-10,17H,11-16H2,(H2,31,33)(H2,32,37)
InChIKeyBQNABWAIJQIDTH-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 66680683) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID66680683
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2cccc3c2c(N)nn3CCN2CCOCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c28-27(29,30)19-3-1-4-21(17-19)36(26(32)37)20-9-7-18(8-10-20)22-5-2-6-23-24(22)25(31)33-35(23)12-11-34-13-15-38-16-14-34/h1-10,17H,11-16H2,(H2,31,33)(H2,32,37)
InChIKeyBQNABWAIJQIDTH-UHFFFAOYSA-N
XLogP4.85
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 66680683) is 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea is NC(=O)N(c1ccc(-c2cccc3c2c(N)nn3CCN2CCOCC2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BQNABWAIJQIDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c28-27(29,30)19-3-1-4-21(17-19)36(26(32)37)20-9-7-18(8-10-20)22-5-2-6-23-24(22)25(31)33-35(23)12-11-34-13-15-38-16-14-34/h1-10,17H,11-16H2,(H2,31,33)(H2,32,37).
What are the key properties of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 524.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66680683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).