(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine

C20H23ClFN7O2 — CID 164549142

IUPAC(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
SMILESCOC[C@H](c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1)N(C)C
InChIInChI=1S/C20H23ClFN7O2/c1-27(2)12(9-30-4)19-24-20(26-25-19)18-17(29-7-6-23-10-29)11-8-13(31-5)14(21)15(22)16(11)28(18)3/h6-8,10,12H,9H2,1-5H3,(H,24,25,26)/t12-/m1/s1
InChIKeyHDUZDOWLDSWCNU-GFCCVEGCSA-N
MW447.90 g/mol
LogP3.20
Rot. Bonds7

About (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine

(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine (PubChem CID 164549142) has the molecular formula C20H23ClFN7O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
PubChem CID164549142
Molecular FormulaC20H23ClFN7O2
Molecular Weight447.90 g/mol
Exact Mass447.16
IUPAC Name(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
SMILESCOC[C@H](c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1)N(C)C
InChIInChI=1S/C20H23ClFN7O2/c1-27(2)12(9-30-4)19-24-20(26-25-19)18-17(29-7-6-23-10-29)11-8-13(31-5)14(21)15(22)16(11)28(18)3/h6-8,10,12H,9H2,1-5H3,(H,24,25,26)/t12-/m1/s1
InChIKeyHDUZDOWLDSWCNU-GFCCVEGCSA-N
XLogP3.20
TPSA86.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230391786, Example 152
CID 170795239
US20240051954, Example 30
CID 164549035
US20240051954, Example 22
CID 164549037
US20240051954, Example 26
CID 164549056
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 104
CID 164549123

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The IUPAC name of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine (CID 164549142) is (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine.
What is the SMILES notation for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The canonical SMILES for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine is COC[C@H](c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1)N(C)C.
What is the InChIKey of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The InChIKey is HDUZDOWLDSWCNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23ClFN7O2/c1-27(2)12(9-30-4)19-24-20(26-25-19)18-17(29-7-6-23-10-29)11-8-13(31-5)14(21)15(22)16(11)28(18)3/h6-8,10,12H,9H2,1-5H3,(H,24,25,26)/t12-/m1/s1.
What are the key properties of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine has a molecular weight of 447.90 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine is sourced from PubChem (CID 164549142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).