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

C24H27FN6O3S — CID 118697025

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(C4=CCN(S(C)(=O)=O)CC4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN6O3S/c1-16(17-3-5-21(25)6-4-17)28-24(32)20-12-29(13-20)23-22-11-19(14-31(22)27-15-26-23)18-7-9-30(10-8-18)35(2,33)34/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyQFJNXZQZPKPCCR-INIZCTEOSA-N
MW498.58 g/mol
LogP2.23
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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 118697025) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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 CID118697025
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(C4=CCN(S(C)(=O)=O)CC4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN6O3S/c1-16(17-3-5-21(25)6-4-17)28-24(32)20-12-29(13-20)23-22-11-19(14-31(22)27-15-26-23)18-7-9-30(10-8-18)35(2,33)34/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyQFJNXZQZPKPCCR-INIZCTEOSA-N
XLogP2.23
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.23
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
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
4-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 44518360
N-[3-[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]acetamide
CID 53354757
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
N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 57401172
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
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-6-hydroxynicotinamide
CID 118538737
1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696814

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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 118697025) is N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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 C[C@H](NC(=O)C1CN(c2ncnn3cc(C4=CCN(S(C)(=O)=O)CC4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-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 QFJNXZQZPKPCCR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-16(17-3-5-21(25)6-4-17)28-24(32)20-12-29(13-20)23-22-11-19(14-31(22)27-15-26-23)18-7-9-30(10-8-18)35(2,33)34/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,28,32)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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 498.58 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-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 118697025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).