N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C20H18ClN7O — CID 118696810

IUPACN-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)Nc5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C20H18ClN7O/c1-26-8-14(7-23-26)13-6-18-19(22-12-24-28(18)11-13)27-9-15(10-27)20(29)25-17-4-2-16(21)3-5-17/h2-8,11-12,15H,9-10H2,1H3,(H,25,29)
InChIKeyDVBDMQDMEYMQAG-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.86
Rot. Bonds4

About N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696810) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696810
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC NameN-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)Nc5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C20H18ClN7O/c1-26-8-14(7-23-26)13-6-18-19(22-12-24-28(18)11-13)27-9-15(10-27)20(29)25-17-4-2-16(21)3-5-17/h2-8,11-12,15H,9-10H2,1H3,(H,25,29)
InChIKeyDVBDMQDMEYMQAG-UHFFFAOYSA-N
XLogP2.86
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696810) is N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(C(=O)Nc5ccc(Cl)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is DVBDMQDMEYMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-26-8-14(7-23-26)13-6-18-19(22-12-24-28(18)11-13)27-9-15(10-27)20(29)25-17-4-2-16(21)3-5-17/h2-8,11-12,15H,9-10H2,1H3,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 407.87 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).