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

C18H18ClF3N4 — CID 21056600

IUPAC(4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCN1c2c(cc(Nc3ccc(Cl)nc3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C18H18ClF3N4/c1-26-15-4-5-23-9-13(15)12-6-11(7-14(17(12)26)18(20,21)22)25-10-2-3-16(19)24-8-10/h2-3,6-8,13,15,23,25H,4-5,9H2,1H3/t13-,15-/m0/s1
InChIKeyXEXQHUDHWWXMEB-ZFWWWQNUSA-N
MW382.82 g/mol
LogP4.39
Rot. Bonds2

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

(4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056600) has the molecular formula C18H18ClF3N4 and a molecular weight of 382.82 g/mol. Its IUPAC name is (4aS,9bR)-N-(6-chloro-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-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056600
Molecular FormulaC18H18ClF3N4
Molecular Weight382.82 g/mol
Exact Mass382.12
IUPAC Name(4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCN1c2c(cc(Nc3ccc(Cl)nc3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C18H18ClF3N4/c1-26-15-4-5-23-9-13(15)12-6-11(7-14(17(12)26)18(20,21)22)25-10-2-3-16(19)24-8-10/h2-3,6-8,13,15,23,25H,4-5,9H2,1H3/t13-,15-/m0/s1
InChIKeyXEXQHUDHWWXMEB-ZFWWWQNUSA-N
XLogP4.39
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4aS,9bR)-N-(6-chloro-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-(6-chloro-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-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056600) is (4aS,9bR)-N-(6-chloro-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-(6-chloro-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-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is CN1c2c(cc(Nc3ccc(Cl)nc3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is XEXQHUDHWWXMEB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H18ClF3N4/c1-26-15-4-5-23-9-13(15)12-6-11(7-14(17(12)26)18(20,21)22)25-10-2-3-16(19)24-8-10/h2-3,6-8,13,15,23,25H,4-5,9H2,1H3/t13-,15-/m0/s1.
What are the key properties of (4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 382.82 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).