N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C26H26N6O2 — CID 145015033

IUPACN-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N4CC(C(=O)NCc5ccccc5)C4)ncnn3c2)cc1
InChIInChI=1S/C26H26N6O2/c1-30(2)26(34)20-10-8-19(9-11-20)21-12-23-24(28-17-29-32(23)16-21)31-14-22(15-31)25(33)27-13-18-6-4-3-5-7-18/h3-12,16-17,22H,13-15H2,1-2H3,(H,27,33)
InChIKeyPYYQQEZSTRBYSM-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.85
Rot. Bonds6

About N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 145015033) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID145015033
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N4CC(C(=O)NCc5ccccc5)C4)ncnn3c2)cc1
InChIInChI=1S/C26H26N6O2/c1-30(2)26(34)20-10-8-19(9-11-20)21-12-23-24(28-17-29-32(23)16-21)31-14-22(15-31)25(33)27-13-18-6-4-3-5-7-18/h3-12,16-17,22H,13-15H2,1-2H3,(H,27,33)
InChIKeyPYYQQEZSTRBYSM-UHFFFAOYSA-N
XLogP2.85
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 145015033) is N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CN(C)C(=O)c1ccc(-c2cc3c(N4CC(C(=O)NCc5ccccc5)C4)ncnn3c2)cc1.
What is the InChIKey of N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is PYYQQEZSTRBYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-30(2)26(34)20-10-8-19(9-11-20)21-12-23-24(28-17-29-32(23)16-21)31-14-22(15-31)25(33)27-13-18-6-4-3-5-7-18/h3-12,16-17,22H,13-15H2,1-2H3,(H,27,33).
What are the key properties of N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 145015033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).