1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

C22H23FN8O — CID 118696858

IUPAC1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn(C)nc4N)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN8O/c1-13(14-3-5-17(23)6-4-14)27-22(32)16-8-30(9-16)21-19-7-15(10-31(19)26-12-25-21)18-11-29(2)28-20(18)24/h3-7,10-13,16H,8-9H2,1-2H3,(H2,24,28)(H,27,32)/t13-/m0/s1
InChIKeyRLCHHKDQERLWCV-ZDUSSCGKSA-N
MW434.48 g/mol
LogP2.16
Rot. Bonds5

About 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (PubChem CID 118696858) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
PubChem CID118696858
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn(C)nc4N)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN8O/c1-13(14-3-5-17(23)6-4-14)27-22(32)16-8-30(9-16)21-19-7-15(10-31(19)26-12-25-21)18-11-29(2)28-20(18)24/h3-7,10-13,16H,8-9H2,1-2H3,(H2,24,28)(H,27,32)/t13-/m0/s1
InChIKeyRLCHHKDQERLWCV-ZDUSSCGKSA-N
XLogP2.16
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118696966
1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxamide
CID 145015026
N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696919
methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145015049
N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015037
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697035
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697042
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
N-[1-(4-fluorophenyl)ethyl]-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)piperidine-4-carboxamide
CID 50797136
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 50797159
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697041

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (CID 118696858) is 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn(C)nc4N)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The InChIKey is RLCHHKDQERLWCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-13(14-3-5-17(23)6-4-14)27-22(32)16-8-30(9-16)21-19-7-15(10-31(19)26-12-25-21)18-11-29(2)28-20(18)24/h3-7,10-13,16H,8-9H2,1-2H3,(H2,24,28)(H,27,32)/t13-/m0/s1.
What are the key properties of 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).