1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid

C27H32F3N5O4 — CID 69450557

IUPAC1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)n1ncc2c(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O2.C2HF3O2/c1-25(2,3)17-10-11-18-16(13-17)9-12-21(18)28-24(32)27-20-7-6-8-22-19(20)14-26-30(22)23(31)15-29(4)5;3-2(4,5)1(6)7/h6-8,10-11,13-14,21H,9,12,15H2,1-5H3,(H2,27,28,32);(H,6,7)/t21-;/m1./s1
InChIKeyIPUBXWARIGGPMP-ZMBIFBSDSA-N
MW547.58 g/mol
LogP4.98
Rot. Bonds4

About 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid

1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 69450557) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID69450557
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)n1ncc2c(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O2.C2HF3O2/c1-25(2,3)17-10-11-18-16(13-17)9-12-21(18)28-24(32)27-20-7-6-8-22-19(20)14-26-30(22)23(31)15-29(4)5;3-2(4,5)1(6)7/h6-8,10-11,13-14,21H,9,12,15H2,1-5H3,(H2,27,28,32);(H,6,7)/t21-;/m1./s1
InChIKeyIPUBXWARIGGPMP-ZMBIFBSDSA-N
XLogP4.98
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Abt 102
CID 11256560
Abt-116
CID 46890602
N-[(1S)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-N'-1H-indazol-4-ylurea
CID 11202946
1-(5-tert-butyl-2,2-difluoro-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11234482
N-(5-tert-Butylindan-1-yl)-N'-(1H-indazol-4-yl)urea
CID 11244984
1-(1H-indazol-4-yl)-3-(5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)urea
CID 11462535
1-(5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11485402
2-[4-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indazol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 16732593
1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-ethyl-1H-indazol-4-yl)urea
CID 46890636
1-(2-(3,3-dimethylbutyl)-4-(trifluoromethyl)benzyl)-3-(1-isopropyl-1H-indazol-4-yl)urea
CID 46890637
n-[(1s,2s)-5-Tert-butyl-2-fluoro-2,3-dihydro-1h-inden-1-yl]-n'-1h-indazol-4-ylurea
CID 11245528
n-[(1s, 2r)-5-Tert-butyl-2-fluoro-2,3-dihydro-1h-inden-1-yl]-n'-1h-indazol-4-ylurea
CID 11314586

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid (CID 69450557) is 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid is CN(C)CC(=O)n1ncc2c(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is IPUBXWARIGGPMP-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H31N5O2.C2HF3O2/c1-25(2,3)17-10-11-18-16(13-17)9-12-21(18)28-24(32)27-20-7-6-8-22-19(20)14-26-30(22)23(31)15-29(4)5;3-2(4,5)1(6)7/h6-8,10-11,13-14,21H,9,12,15H2,1-5H3,(H2,27,28,32);(H,6,7)/t21-;/m1./s1.
What are the key properties of 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid?
1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 547.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-[1-[2-(dimethylamino)acetyl]indazol-4-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69450557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).