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

C23H24FN7O — CID 118696851

IUPAC1-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESCc1nn(C)cc1-c1cc2c(N3CC(C(=O)N[C@@H](C)c4ccc(F)cc4)C3)ncnn2c1
InChIInChI=1S/C23H24FN7O/c1-14(16-4-6-19(24)7-5-16)27-23(32)18-9-30(10-18)22-21-8-17(11-31(21)26-13-25-22)20-12-29(3)28-15(20)2/h4-8,11-14,18H,9-10H2,1-3H3,(H,27,32)/t14-/m0/s1
InChIKeyPALJLNWCSTWRRB-AWEZNQCLSA-N
MW433.49 g/mol
LogP2.89
Rot. Bonds5

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

1-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (PubChem CID 118696851) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
PubChem CID118696851
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESCc1nn(C)cc1-c1cc2c(N3CC(C(=O)N[C@@H](C)c4ccc(F)cc4)C3)ncnn2c1
InChIInChI=1S/C23H24FN7O/c1-14(16-4-6-19(24)7-5-16)27-23(32)18-9-30(10-18)22-21-8-17(11-31(21)26-13-25-22)20-12-29(3)28-15(20)2/h4-8,11-14,18H,9-10H2,1-3H3,(H,27,32)/t14-/m0/s1
InChIKeyPALJLNWCSTWRRB-AWEZNQCLSA-N
XLogP2.89
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (CID 118696851) is 1-[6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is Cc1nn(C)cc1-c1cc2c(N3CC(C(=O)N[C@@H](C)c4ccc(F)cc4)C3)ncnn2c1.
What is the InChIKey of 1-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The InChIKey is PALJLNWCSTWRRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-14(16-4-6-19(24)7-5-16)27-23(32)18-9-30(10-18)22-21-8-17(11-31(21)26-13-25-22)20-12-29(3)28-15(20)2/h4-8,11-14,18H,9-10H2,1-3H3,(H,27,32)/t14-/m0/s1.
What are the key properties of 1-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
1-[6-(1,3-dimethylpyrazol-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 433.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-dimethylpyrazol-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 118696851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).