(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

C19H19F3N6 — CID 143674548

IUPAC(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
SMILESN[C@H]1CC(N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F3N6/c20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28/h3-4,6-7,10-11,17H,1-2,5,8-9,23H2/t10?,11?,17-/m0/s1
InChIKeyLOJYEZVRMNVDOU-IGCAFJPESA-N
MW388.40 g/mol
LogP2.52
Rot. Bonds2

About (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

(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 (PubChem CID 143674548) has the molecular formula C19H19F3N6 and a molecular weight of 388.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143674548
Molecular FormulaC19H19F3N6
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name(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
SMILESN[C@H]1CC(N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F3N6/c20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28/h3-4,6-7,10-11,17H,1-2,5,8-9,23H2/t10?,11?,17-/m0/s1
InChIKeyLOJYEZVRMNVDOU-IGCAFJPESA-N
XLogP2.52
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-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)oxan-3-amine
CID 143674557
(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
(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
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
[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
CID 163621255
(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
(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
CID 163683649
(3S,5R)-2-(2,5-difluorophenyl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
CID 58431791
(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 129045742
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
trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
CID 70875648
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H]1CC(N2Cc3nn4nccnc4c3C2)CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of (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?
The InChIKey is LOJYEZVRMNVDOU-IGCAFJPESA-N. The full InChI is InChI=1S/C19H19F3N6/c20-14-7-16(22)15(21)6-12(14)11-2-1-10(5-17(11)23)27-8-13-18(9-27)26-28-19(13)24-3-4-25-28/h3-4,6-7,10-11,17H,1-2,5,8-9,23H2/t10?,11?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143674548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).