(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

C22H27F3N4O — CID 21056624

IUPAC(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
SMILESCc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC(C)C)n1
InChIInChI=1S/C22H27F3N4O/c1-12(2)30-21-18(6-5-13(3)27-21)28-14-9-15-16-11-26-8-7-19(16)29(4)20(15)17(10-14)22(23,24)25/h5-6,9-10,12,16,19,26,28H,7-8,11H2,1-4H3/t16-,19-/m1/s1
InChIKeyCNFAPSZLLLKTQD-VQIMIIECSA-N
MW420.48 g/mol
LogP4.83
Rot. Bonds4

About (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

(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 (PubChem CID 21056624) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21056624
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name(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
SMILESCc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC(C)C)n1
InChIInChI=1S/C22H27F3N4O/c1-12(2)30-21-18(6-5-13(3)27-21)28-14-9-15-16-11-26-8-7-19(16)29(4)20(15)17(10-14)22(23,24)25/h5-6,9-10,12,16,19,26,28H,7-8,11H2,1-4H3/t16-,19-/m1/s1
InChIKeyCNFAPSZLLLKTQD-VQIMIIECSA-N
XLogP4.83
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c(OC(C)C)n1.
What is the InChIKey of (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?
The InChIKey is CNFAPSZLLLKTQD-VQIMIIECSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-12(2)30-21-18(6-5-13(3)27-21)28-14-9-15-16-11-26-8-7-19(16)29(4)20(15)17(10-14)22(23,24)25/h5-6,9-10,12,16,19,26,28H,7-8,11H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21056624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).