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

C22H21ClFN7O — CID 118698035

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C22H21ClFN7O/c1-22(21(32)25-7-14-3-4-17(23)6-18(14)24)11-30(12-22)20-19-5-15(10-31(19)28-13-26-20)16-8-27-29(2)9-16/h3-6,8-10,13H,7,11-12H2,1-2H3,(H,25,32)
InChIKeyOTVOJDCEZWNWFR-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.07
Rot. Bonds5

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

N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118698035) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118698035
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C22H21ClFN7O/c1-22(21(32)25-7-14-3-4-17(23)6-18(14)24)11-30(12-22)20-19-5-15(10-31(19)28-13-26-20)16-8-27-29(2)9-16/h3-6,8-10,13H,7,11-12H2,1-2H3,(H,25,32)
InChIKeyOTVOJDCEZWNWFR-UHFFFAOYSA-N
XLogP3.07
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118698035) is N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(C)(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is OTVOJDCEZWNWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c1-22(21(32)25-7-14-3-4-17(23)6-18(14)24)11-30(12-22)20-19-5-15(10-31(19)28-13-26-20)16-8-27-29(2)9-16/h3-6,8-10,13H,7,11-12H2,1-2H3,(H,25,32).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 453.91 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118698035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).