(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

C20H23F3N4O2 — CID 21056619

IUPAC(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC)n1
InChIInChI=1S/C20H23F3N4O2/c1-27-16-6-7-24-10-13(16)12-8-11(9-14(18(12)27)20(21,22)23)25-15-4-5-17(28-2)26-19(15)29-3/h4-5,8-9,13,16,24-25H,6-7,10H2,1-3H3/t13-,16-/m1/s1
InChIKeyJMIJTLVWNPLTLO-CZUORRHYSA-N
MW408.42 g/mol
LogP3.76
Rot. Bonds4

About (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056619) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056619
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC)n1
InChIInChI=1S/C20H23F3N4O2/c1-27-16-6-7-24-10-13(16)12-8-11(9-14(18(12)27)20(21,22)23)25-15-4-5-17(28-2)26-19(15)29-3/h4-5,8-9,13,16,24-25H,6-7,10H2,1-3H3/t13-,16-/m1/s1
InChIKeyJMIJTLVWNPLTLO-CZUORRHYSA-N
XLogP3.76
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-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 (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056619) is (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is COc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC)n1.
What is the InChIKey of (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is JMIJTLVWNPLTLO-CZUORRHYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-27-16-6-7-24-10-13(16)12-8-11(9-14(18(12)27)20(21,22)23)25-15-4-5-17(28-2)26-19(15)29-3/h4-5,8-9,13,16,24-25H,6-7,10H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 408.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).