(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C19H20F6N4 — CID 154009204

IUPAC(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESNC1C[C@@H](N2Cc3cnn(CC(F)(F)F)c3C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F6N4/c20-14-5-16(22)15(21)4-13(14)12-2-1-11(3-17(12)26)28-7-10-6-27-29(18(10)8-28)9-19(23,24)25/h4-6,11-12,17H,1-3,7-9,26H2/t11-,12?,17?/m0/s1
InChIKeyZEYWEGYFTZSJAB-DLGFLZQMSA-N
MW418.39 g/mol
LogP3.84
Rot. Bonds3

About (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 154009204) has the molecular formula C19H20F6N4 and a molecular weight of 418.39 g/mol. Its IUPAC name is (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID154009204
Molecular FormulaC19H20F6N4
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESNC1C[C@@H](N2Cc3cnn(CC(F)(F)F)c3C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F6N4/c20-14-5-16(22)15(21)4-13(14)12-2-1-11(3-17(12)26)28-7-10-6-27-29(18(10)8-28)9-19(23,24)25/h4-6,11-12,17H,1-3,7-9,26H2/t11-,12?,17?/m0/s1
InChIKeyZEYWEGYFTZSJAB-DLGFLZQMSA-N
XLogP3.84
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine with MolForge

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Related Compounds

(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 15949510
(1S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 143674548
(1S,2R,5R)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11509977
2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
CID 67964995
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224
(2R,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16747667
5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
CID 70311649
trans-(2R,5S)-5-[[3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 143517593
(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
CID 163683649
6-[(1S,2S)-2-ethylcyclopropyl]-5-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 166827272
(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16725327
[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
CID 163621255

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 154009204) is (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is NC1C[C@@H](N2Cc3cnn(CC(F)(F)F)c3C2)CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is ZEYWEGYFTZSJAB-DLGFLZQMSA-N. The full InChI is InChI=1S/C19H20F6N4/c20-14-5-16(22)15(21)4-13(14)12-2-1-11(3-17(12)26)28-7-10-6-27-29(18(10)8-28)9-19(23,24)25/h4-6,11-12,17H,1-3,7-9,26H2/t11-,12?,17?/m0/s1.
What are the key properties of (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 418.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 154009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).