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

C25H28ClN7O2 — CID 145015046

IUPACN-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCOC)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN7O2/c1-3-22(17-4-6-21(26)7-5-17)30-25(34)20-12-31(13-20)24-23-10-18(15-33(23)29-16-27-24)19-11-28-32(14-19)8-9-35-2/h4-7,10-11,14-16,20,22H,3,8-9,12-13H2,1-2H3,(H,30,34)
InChIKeyDOTKNSXOPRLTIA-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.60
Rot. Bonds9

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

N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 145015046) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID145015046
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC NameN-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCOC)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN7O2/c1-3-22(17-4-6-21(26)7-5-17)30-25(34)20-12-31(13-20)24-23-10-18(15-33(23)29-16-27-24)19-11-28-32(14-19)8-9-35-2/h4-7,10-11,14-16,20,22H,3,8-9,12-13H2,1-2H3,(H,30,34)
InChIKeyDOTKNSXOPRLTIA-UHFFFAOYSA-N
XLogP3.60
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 145015046) is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCOC)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is DOTKNSXOPRLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-3-22(17-4-6-21(26)7-5-17)30-25(34)20-12-31(13-20)24-23-10-18(15-33(23)29-16-27-24)19-11-28-32(14-19)8-9-35-2/h4-7,10-11,14-16,20,22H,3,8-9,12-13H2,1-2H3,(H,30,34).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 145015046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).