6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile

C19H16ClF2N7O2 — CID 164549114

IUPAC6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile
SMILESCOCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(C#N)c3n2C)n[nH]1
InChIInChI=1S/C19H16ClF2N7O2/c1-29-15-10(4-12(31-3)14(20)11(15)5-23)13(9-6-24-25-7-9)16(29)17-26-18(28-27-17)19(21,22)8-30-2/h4,6-7H,8H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyMSJBLBHWRZPTSU-UHFFFAOYSA-N
MW447.83 g/mol
LogP3.63
Rot. Bonds6

About 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile

6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile (PubChem CID 164549114) has the molecular formula C19H16ClF2N7O2 and a molecular weight of 447.83 g/mol. Its IUPAC name is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile
PubChem CID164549114
Molecular FormulaC19H16ClF2N7O2
Molecular Weight447.83 g/mol
Exact Mass447.10
IUPAC Name6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile
SMILESCOCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(C#N)c3n2C)n[nH]1
InChIInChI=1S/C19H16ClF2N7O2/c1-29-15-10(4-12(31-3)14(20)11(15)5-23)13(9-6-24-25-7-9)16(29)17-26-18(28-27-17)19(21,22)8-30-2/h4,6-7H,8H2,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyMSJBLBHWRZPTSU-UHFFFAOYSA-N
XLogP3.63
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile with MolForge

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Related Compounds

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 86
CID 164549131
US12404261, Example 24
CID 164549133
US12404261, Example 75
CID 164549136
US12404261, Example 79
CID 164549140
US12404261, Example 124b
CID 164549142
US12404261, Example 2
CID 164549144

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile?
The IUPAC name of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile (CID 164549114) is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile.
What is the SMILES notation for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile?
The canonical SMILES for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile is COCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(C#N)c3n2C)n[nH]1.
What is the InChIKey of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile?
The InChIKey is MSJBLBHWRZPTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2/c1-29-15-10(4-12(31-3)14(20)11(15)5-23)13(9-6-24-25-7-9)16(29)17-26-18(28-27-17)19(21,22)8-30-2/h4,6-7H,8H2,1-3H3,(H,24,25)(H,26,27,28).
What are the key properties of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile?
6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile has a molecular weight of 447.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole-7-carbonitrile is sourced from PubChem (CID 164549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).