1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea

C23H29FN4O — CID 59251182

IUPAC1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea
SMILESCCNC(=O)NCC(C)(C)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H29FN4O/c1-6-25-21(29)26-15-22(2,3)23(4,5)17-7-12-20-16(13-17)14-27-28(20)19-10-8-18(24)9-11-19/h7-14H,6,15H2,1-5H3,(H2,25,26,29)
InChIKeyNCZHOXNSHKVDIO-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.79
Rot. Bonds6

About 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea

1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea (PubChem CID 59251182) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea
PubChem CID59251182
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea
SMILESCCNC(=O)NCC(C)(C)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H29FN4O/c1-6-25-21(29)26-15-22(2,3)23(4,5)17-7-12-20-16(13-17)14-27-28(20)19-10-8-18(24)9-11-19/h7-14H,6,15H2,1-5H3,(H2,25,26,29)
InChIKeyNCZHOXNSHKVDIO-UHFFFAOYSA-N
XLogP4.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea
CID 59251035
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 24937490
1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 24936450
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
CID 68706316
1-(1,3-dihydroxypropan-2-yl)-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 68705230
N-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 68708258
2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251063
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
CID 87544376
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
CID 24936969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea?
The IUPAC name of 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea (CID 59251182) is 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea is CCNC(=O)NCC(C)(C)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea?
The InChIKey is NCZHOXNSHKVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-6-25-21(29)26-15-22(2,3)23(4,5)17-7-12-20-16(13-17)14-27-28(20)19-10-8-18(24)9-11-19/h7-14H,6,15H2,1-5H3,(H2,25,26,29).
What are the key properties of 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea?
1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea has a molecular weight of 396.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea is sourced from PubChem (CID 59251182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).