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

C21H20ClN7O — CID 118696830

IUPACN-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C21H20ClN7O/c1-27-9-16(8-25-27)15-6-19-20(24-13-26-29(19)12-15)28-10-17(11-28)21(30)23-7-14-2-4-18(22)5-3-14/h2-6,8-9,12-13,17H,7,10-11H2,1H3,(H,23,30)
InChIKeyHLNMTIOGSCDMOM-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.54
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696830) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-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)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696830
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C21H20ClN7O/c1-27-9-16(8-25-27)15-6-19-20(24-13-26-29(19)12-15)28-10-17(11-28)21(30)23-7-14-2-4-18(22)5-3-14/h2-6,8-9,12-13,17H,7,10-11H2,1H3,(H,23,30)
InChIKeyHLNMTIOGSCDMOM-UHFFFAOYSA-N
XLogP2.54
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-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)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696830) is N-[(4-chlorophenyl)methyl]-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)methyl]-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)methyl]-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)NCc5ccc(Cl)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is HLNMTIOGSCDMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-27-9-16(8-25-27)15-6-19-20(24-13-26-29(19)12-15)28-10-17(11-28)21(30)23-7-14-2-4-18(22)5-3-14/h2-6,8-9,12-13,17H,7,10-11H2,1H3,(H,23,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).