1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea

C21H23FN4O — CID 67188737

IUPAC1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)C[C@H](F)[C@@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H23FN4O/c1-21(2,3)13-7-8-14-12(9-13)10-16(22)19(14)25-20(27)24-17-5-4-6-18-15(17)11-23-26-18/h4-9,11,16,19H,10H2,1-3H3,(H,23,26)(H2,24,25,27)/t16-,19+/m0/s1
InChIKeyGNRVWTIJRDMIID-QFBILLFUSA-N
MW366.44 g/mol
LogP4.62
Rot. Bonds2

About 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea

1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea (PubChem CID 67188737) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
PubChem CID67188737
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)C[C@H](F)[C@@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H23FN4O/c1-21(2,3)13-7-8-14-12(9-13)10-16(22)19(14)25-20(27)24-17-5-4-6-18-15(17)11-23-26-18/h4-9,11,16,19H,10H2,1-3H3,(H,23,26)(H2,24,25,27)/t16-,19+/m0/s1
InChIKeyGNRVWTIJRDMIID-QFBILLFUSA-N
XLogP4.62
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)thiourea
CID 24777890
1-(7-tert-butylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(1H-indazol-4-yl)urea
CID 24804626
1-[3-(4-tert-butylphenyl)cyclohexyl]-3-(1H-indazol-4-yl)urea
CID 66551491
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
CID 66551873
1-(8-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea
CID 11653471
1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 24777768
1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 69456465
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
2-amino-N-(1H-indazol-4-yl)-3,3-dimethylbutanamide
CID 76887328
1-[(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1H-indazol-4-yl)urea
CID 25264617
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea (CID 67188737) is 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea is CC(C)(C)c1ccc2c(c1)C[C@H](F)[C@@H]2NC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
The InChIKey is GNRVWTIJRDMIID-QFBILLFUSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-21(2,3)13-7-8-14-12(9-13)10-16(22)19(14)25-20(27)24-17-5-4-6-18-15(17)11-23-26-18/h4-9,11,16,19H,10H2,1-3H3,(H,23,26)(H2,24,25,27)/t16-,19+/m0/s1.
What are the key properties of 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea?
1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea has a molecular weight of 366.44 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 67188737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).