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

C20H21F3N6 — CID 127052637

IUPAC(1S,2R,5S)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
InChIKeyOJFSBKDDVWJMOU-JCGVRSQUSA-N
MW402.42 g/mol
LogP2.83
Rot. Bonds2

About (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-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 127052637) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID127052637
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name(1S,2R,5S)-5-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
InChIKeyOJFSBKDDVWJMOU-JCGVRSQUSA-N
XLogP2.83
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.83
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-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 127052637) is (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is Cc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3.
What is the InChIKey of (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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 OJFSBKDDVWJMOU-JCGVRSQUSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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-(11-methyl-1,4,8,10,12-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 402.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(11-methyl-1,4,8,10,12-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 127052637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).