N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C24H28N6O3S — CID 118696975

IUPACN-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(S(C)(=O)=O)CC5)cc34)C2)cc1
InChIInChI=1S/C24H28N6O3S/c1-17-3-5-18(6-4-17)12-25-24(31)21-13-28(14-21)23-22-11-20(15-30(22)27-16-26-23)19-7-9-29(10-8-19)34(2,32)33/h3-7,11,15-16,21H,8-10,12-14H2,1-2H3,(H,25,31)
InChIKeyRDXRGAPOJIMCAB-UHFFFAOYSA-N
MW480.59 g/mol
LogP1.84
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696975) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696975
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(S(C)(=O)=O)CC5)cc34)C2)cc1
InChIInChI=1S/C24H28N6O3S/c1-17-3-5-18(6-4-17)12-25-24(31)21-13-28(14-21)23-22-11-20(15-30(22)27-16-26-23)19-7-9-29(10-8-19)34(2,32)33/h3-7,11,15-16,21H,8-10,12-14H2,1-2H3,(H,25,31)
InChIKeyRDXRGAPOJIMCAB-UHFFFAOYSA-N
XLogP1.84
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
CID 133107906
4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 44518503
2-[4-[4-[[7-[3-(Methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57396146
2-[4-[4-[[7-[3-[Methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57399606
N-[3-[6-[(1-methyl-4-piperidyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]cyclopropanecarboxamide
CID 53358639
2-[4-(4-{7-[2-(Methanesulfonyl-methyl-amino)-pyridin-3-yl]-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino}-phenyl)-piperidin-1-yl]-acetamide
CID 57392676
2-[4-[4-[[7-[2-[Methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394381
2-[4-[4-[[5-Methyl-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57403119
1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696814
N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696824
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696961
N-[(2-fluoro-4-methylphenyl)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 118696963

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696975) is N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(S(C)(=O)=O)CC5)cc34)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is RDXRGAPOJIMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-17-3-5-18(6-4-17)12-25-24(31)21-13-28(14-21)23-22-11-20(15-30(22)27-16-26-23)19-7-9-29(10-8-19)34(2,32)33/h3-7,11,15-16,21H,8-10,12-14H2,1-2H3,(H,25,31).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).