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

C19H21F3N4O — CID 21056596

IUPAC(4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C19H21F3N4O/c1-26-16-5-7-23-10-13(16)12-8-11(9-14(17(12)26)19(20,21)22)25-15-4-3-6-24-18(15)27-2/h3-4,6,8-9,13,16,23,25H,5,7,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyCRNNPEVUZRPHPN-BBRMVZONSA-N
MW378.40 g/mol
LogP3.75
Rot. Bonds3

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

(4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056596) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (4aS,9bR)-N-(2-methoxy-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-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056596
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C19H21F3N4O/c1-26-16-5-7-23-10-13(16)12-8-11(9-14(17(12)26)19(20,21)22)25-15-4-3-6-24-18(15)27-2/h3-4,6,8-9,13,16,23,25H,5,7,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyCRNNPEVUZRPHPN-BBRMVZONSA-N
XLogP3.75
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,9bR)-N-(2-methoxy-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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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-N-(2-methoxy-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-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056596) is (4aS,9bR)-N-(2-methoxy-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-methoxy-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-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is COc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21.
What is the InChIKey of (4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is CRNNPEVUZRPHPN-BBRMVZONSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-26-16-5-7-23-10-13(16)12-8-11(9-14(17(12)26)19(20,21)22)25-15-4-3-6-24-18(15)27-2/h3-4,6,8-9,13,16,23,25H,5,7,10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 378.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-N-(2-methoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).