(4aS,9bR)-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 21056593

IUPAC(4aS,9bR)-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-/m0/s1
InChIKeyJMIJTLVWNPLTLO-BBRMVZONSA-N
MW408.42 g/mol
LogP3.76
Rot. Bonds4

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

(4aS,9bR)-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 21056593) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (4aS,9bR)-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(4aS,9bR)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056593
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(4aS,9bR)-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-/m0/s1
InChIKeyJMIJTLVWNPLTLO-BBRMVZONSA-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 (4aS,9bR)-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

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Related Compounds

N-(6-methoxypyridin-3-yl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21952687
5-methyl-N-(6-methyl-2-propan-2-yloxy-3-pyridinyl)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21952812
(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20754391
(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20754392
(4aS,9bR)-(2-methoxy-pyridin-3-yl)-(5-methyl-6-trifluoromethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-amine
CID 21056596
(4aS,9bR)-(6-methoxy-pyridin-3-yl)-(5-methyl-6-trifluoromethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-yl)-amine
CID 21056603
(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
(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056622
(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056623
(4aR,9bS)-5-methyl-N-(6-methyl-2-propan-2-yloxy-3-pyridinyl)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056624
(4aR,9bS)-N-(2-methoxy-4-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056625
(4aR,9bS)-N-(2-methoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056626

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-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 (4aS,9bR)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056593) is (4aS,9bR)-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 (4aS,9bR)-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 (4aS,9bR)-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 (4aS,9bR)-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-BBRMVZONSA-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-/m0/s1.
What are the key properties of (4aS,9bR)-N-(2,6-dimethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aS,9bR)-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 (4aS,9bR)-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 21056593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).