2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide

C21H19ClFN7O — CID 118698015

IUPAC2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCn1cc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19ClFN7O/c1-28-8-15(7-25-28)14-4-19-21(24-12-26-30(19)9-14)29-10-17(11-29)27-20(31)5-13-2-3-16(22)6-18(13)23/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,27,31)
InChIKeyGQRVBNMWHXJOQU-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.47
Rot. Bonds5

About 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide

2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (PubChem CID 118698015) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
PubChem CID118698015
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Name2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCn1cc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19ClFN7O/c1-28-8-15(7-25-28)14-4-19-21(24-12-26-30(19)9-14)29-10-17(11-29)27-20(31)5-13-2-3-16(22)6-18(13)23/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,27,31)
InChIKeyGQRVBNMWHXJOQU-UHFFFAOYSA-N
XLogP2.47
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (CID 118698015) is 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is Cn1cc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5F)C4)ncnn3c2)cn1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The InChIKey is GQRVBNMWHXJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c1-28-8-15(7-25-28)14-4-19-21(24-12-26-30(19)9-14)29-10-17(11-29)27-20(31)5-13-2-3-16(22)6-18(13)23/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,27,31).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide has a molecular weight of 439.88 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 118698015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).