1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea

C23H27FN4O — CID 69456465

IUPAC1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1c(F)ccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H27FN4O/c1-23(2,3)12-11-15-14-8-10-20(16(14)7-9-18(15)24)27-22(29)26-19-5-4-6-21-17(19)13-25-28-21/h4-7,9,13,20H,8,10-12H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyCSAGASZEPVZOPW-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.49
Rot. Bonds4

About 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea

1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea (PubChem CID 69456465) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
PubChem CID69456465
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1c(F)ccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H27FN4O/c1-23(2,3)12-11-15-14-8-10-20(16(14)7-9-18(15)24)27-22(29)26-19-5-4-6-21-17(19)13-25-28-21/h4-7,9,13,20H,8,10-12H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyCSAGASZEPVZOPW-UHFFFAOYSA-N
XLogP5.49
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea with MolForge

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Related Compounds

1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11244984
1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 24777768
1-(8-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea
CID 11653471
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)thiourea
CID 24777890
1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 67188737
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
1-[3-(4-tert-butylphenyl)cyclohexyl]-3-(1H-indazol-4-yl)urea
CID 66551491
1-[(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1H-indazol-4-yl)urea
CID 25264617
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(7-tert-butylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(1H-indazol-4-yl)urea
CID 24804626
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
CID 66551873
2-amino-N-(1H-indazol-4-yl)-3,3-dimethylbutanamide
CID 76887328

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea (CID 69456465) is 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea is CC(C)(C)CCc1c(F)ccc2c1CCC2NC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The InChIKey is CSAGASZEPVZOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-23(2,3)12-11-15-14-8-10-20(16(14)7-9-18(15)24)27-22(29)26-19-5-4-6-21-17(19)13-25-28-21/h4-7,9,13,20H,8,10-12H2,1-3H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea has a molecular weight of 394.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 69456465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).