N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C29H30N6O2 — CID 118697017

IUPACN-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(=O)N6CCCC6)cc5)cc34)C2)cc1
InChIInChI=1S/C29H30N6O2/c1-20-4-6-21(7-5-20)15-30-28(36)25-16-34(17-25)27-26-14-24(18-35(26)32-19-31-27)22-8-10-23(11-9-22)29(37)33-12-2-3-13-33/h4-11,14,18-19,25H,2-3,12-13,15-17H2,1H3,(H,30,36)
InChIKeyZVUUAYJQHPACNJ-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.69
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697017) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697017
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(=O)N6CCCC6)cc5)cc34)C2)cc1
InChIInChI=1S/C29H30N6O2/c1-20-4-6-21(7-5-20)15-30-28(36)25-16-34(17-25)27-26-14-24(18-35(26)32-19-31-27)22-8-10-23(11-9-22)29(37)33-12-2-3-13-33/h4-11,14,18-19,25H,2-3,12-13,15-17H2,1H3,(H,30,36)
InChIKeyZVUUAYJQHPACNJ-UHFFFAOYSA-N
XLogP3.69
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696978
N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696805
N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015033
3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697020
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50796512
1-(3,4-difluorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 113004061
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55746666
N-(4-cyanophenyl)-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696891
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92745865
(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 95085634

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697017) is N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(=O)N6CCCC6)cc5)cc34)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is ZVUUAYJQHPACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-20-4-6-21(7-5-20)15-30-28(36)25-16-34(17-25)27-26-14-24(18-35(26)32-19-31-27)22-8-10-23(11-9-22)29(37)33-12-2-3-13-33/h4-11,14,18-19,25H,2-3,12-13,15-17H2,1H3,(H,30,36).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).