(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C22H23F3N6 — CID 127052638

IUPAC(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
InChIKeyHFUIIUHINNYZIC-KSMMKXTCSA-N
MW428.46 g/mol
LogP3.40
Rot. Bonds3

About (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 127052638) has the molecular formula C22H23F3N6 and a molecular weight of 428.46 g/mol. Its IUPAC name is (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID127052638
Molecular FormulaC22H23F3N6
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
InChIKeyHFUIIUHINNYZIC-KSMMKXTCSA-N
XLogP3.40
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 127052638) is (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is HFUIIUHINNYZIC-KSMMKXTCSA-N. The full InChI is InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 428.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(12-cyclopropyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 127052638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).