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

C26H23ClN6O — CID 126492081

IUPAC2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C26H23ClN6O/c1-26(2,20-6-8-21(27)9-7-20)25(34)31-22-10-4-17(5-11-22)24-23-12-18(15-33(23)30-16-28-24)19-13-29-32(3)14-19/h4-16H,1-3H3,(H,31,34)
InChIKeyKJRJQSOIFZAMIP-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.37
Rot. Bonds5

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

2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (PubChem CID 126492081) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
PubChem CID126492081
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC Name2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C26H23ClN6O/c1-26(2,20-6-8-21(27)9-7-20)25(34)31-22-10-4-17(5-11-22)24-23-12-18(15-33(23)30-16-28-24)19-13-29-32(3)14-19/h4-16H,1-3H3,(H,31,34)
InChIKeyKJRJQSOIFZAMIP-UHFFFAOYSA-N
XLogP5.37
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (CID 126492081) is 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The InChIKey is KJRJQSOIFZAMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-26(2,20-6-8-21(27)9-7-20)25(34)31-22-10-4-17(5-11-22)24-23-12-18(15-33(23)30-16-28-24)19-13-29-32(3)14-19/h4-16H,1-3H3,(H,31,34).
What are the key properties of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide has a molecular weight of 470.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is sourced from PubChem (CID 126492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).