(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile

C18H15ClFN7O — CID 164549134

IUPAC(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c([C@H](C)C#N)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H15ClFN7O/c1-8(5-21)17-24-18(26-25-17)16-12(9-6-22-23-7-9)10-4-11(28-3)13(19)14(20)15(10)27(16)2/h4,6-8H,1-3H3,(H,22,23)(H,24,25,26)/t8-/m1/s1
InChIKeyHXTPJBWDIJMYPS-MRVPVSSYSA-N
MW399.82 g/mol
LogP3.78
Rot. Bonds4

About (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile

(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile (PubChem CID 164549134) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile
PubChem CID164549134
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c([C@H](C)C#N)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H15ClFN7O/c1-8(5-21)17-24-18(26-25-17)16-12(9-6-22-23-7-9)10-4-11(28-3)13(19)14(20)15(10)27(16)2/h4,6-8H,1-3H3,(H,22,23)(H,24,25,26)/t8-/m1/s1
InChIKeyHXTPJBWDIJMYPS-MRVPVSSYSA-N
XLogP3.78
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile 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 341
CID 170795271
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 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128
US12404261, Example 86
CID 164549131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile?
The IUPAC name of (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile (CID 164549134) is (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile?
The canonical SMILES for (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c([C@H](C)C#N)n3)n(C)c2c(F)c1Cl.
What is the InChIKey of (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile?
The InChIKey is HXTPJBWDIJMYPS-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c1-8(5-21)17-24-18(26-25-17)16-12(9-6-22-23-7-9)10-4-11(28-3)13(19)14(20)15(10)27(16)2/h4,6-8H,1-3H3,(H,22,23)(H,24,25,26)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile?
(2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile has a molecular weight of 399.82 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]propanenitrile is sourced from PubChem (CID 164549134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).