1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide

C22H22ClFN8O — CID 118698034

IUPAC1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)c(N)n1
InChIInChI=1S/C22H22ClFN8O/c1-22(21(33)26-7-13-3-4-15(23)6-17(13)24)10-31(11-22)20-18-5-14(8-32(18)28-12-27-20)16-9-30(2)29-19(16)25/h3-6,8-9,12H,7,10-11H2,1-2H3,(H2,25,29)(H,26,33)
InChIKeyQJZCCYNUJLXLQY-UHFFFAOYSA-N
MW468.92 g/mol
LogP2.65
Rot. Bonds5

About 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide

1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide (PubChem CID 118698034) has the molecular formula C22H22ClFN8O and a molecular weight of 468.92 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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
PubChem CID118698034
Molecular FormulaC22H22ClFN8O
Molecular Weight468.92 g/mol
Exact Mass468.16
IUPAC Name1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)c(N)n1
InChIInChI=1S/C22H22ClFN8O/c1-22(21(33)26-7-13-3-4-15(23)6-17(13)24)10-31(11-22)20-18-5-14(8-32(18)28-12-27-20)16-9-30(2)29-19(16)25/h3-6,8-9,12H,7,10-11H2,1-2H3,(H2,25,29)(H,26,33)
InChIKeyQJZCCYNUJLXLQY-UHFFFAOYSA-N
XLogP2.65
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide (CID 118698034) is 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)c(N)n1.
What is the InChIKey of 1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The InChIKey is QJZCCYNUJLXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c1-22(21(33)26-7-13-3-4-15(23)6-17(13)24)10-31(11-22)20-18-5-14(8-32(18)28-12-27-20)16-9-30(2)29-19(16)25/h3-6,8-9,12H,7,10-11H2,1-2H3,(H2,25,29)(H,26,33).
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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 2.65, 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-[(4-chloro-2-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 118698034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).