2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

C25H21ClN6O2 — CID 126492091

IUPAC2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCOC(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33)
InChIKeyDTIKCOANZJDNPO-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.78
Rot. Bonds6

About 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (PubChem CID 126492091) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
PubChem CID126492091
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCOC(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33)
InChIKeyDTIKCOANZJDNPO-UHFFFAOYSA-N
XLogP4.78
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (CID 126492091) is 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is COC(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The InChIKey is DTIKCOANZJDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33).
What are the key properties of 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide has a molecular weight of 472.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is sourced from PubChem (CID 126492091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).