1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea

C20H19F3N4O — CID 66551873

IUPAC1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
SMILESO=C(Nc1cccc2[nH]ncc12)N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)14-7-4-12(5-8-14)13-6-9-15(10-13)25-19(28)26-17-2-1-3-18-16(17)11-24-27-18/h1-5,7-8,11,13,15H,6,9-10H2,(H,24,27)(H2,25,26,28)/t13-,15+/m1/s1
InChIKeyNKALKRMYMAIVGL-HIFRSBDPSA-N
MW388.39 g/mol
LogP5.04
Rot. Bonds3

About 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea

1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea (PubChem CID 66551873) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
PubChem CID66551873
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
SMILESO=C(Nc1cccc2[nH]ncc12)N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)14-7-4-12(5-8-14)13-6-9-15(10-13)25-19(28)26-17-2-1-3-18-16(17)11-24-27-18/h1-5,7-8,11,13,15H,6,9-10H2,(H,24,27)(H2,25,26,28)/t13-,15+/m1/s1
InChIKeyNKALKRMYMAIVGL-HIFRSBDPSA-N
XLogP5.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-[3-(4-tert-butylphenyl)cyclohexyl]-3-(1H-indazol-4-yl)urea
CID 66551491
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11244984
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 67188737
N-cyclopropyl-1H-indazol-4-amine
CID 103439210
1-(7-tert-butylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(1H-indazol-4-yl)urea
CID 24804626
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
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-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 69456465
3-bromo-N-(1H-indazol-4-yl)prop-2-ynamide
CID 130664762

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea?
The IUPAC name of 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea (CID 66551873) is 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea is O=C(Nc1cccc2[nH]ncc12)N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea?
The InChIKey is NKALKRMYMAIVGL-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H19F3N4O/c21-20(22,23)14-7-4-12(5-8-14)13-6-9-15(10-13)25-19(28)26-17-2-1-3-18-16(17)11-24-27-18/h1-5,7-8,11,13,15H,6,9-10H2,(H,24,27)(H2,25,26,28)/t13-,15+/m1/s1.
What are the key properties of 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea?
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea has a molecular weight of 388.39 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea is sourced from PubChem (CID 66551873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).