N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C22H22ClN7O2 — CID 118696886

IUPACN-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](CO)c5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-28-8-16(7-25-28)15-6-20-21(24-13-26-30(20)11-15)29-9-17(10-29)22(32)27-19(12-31)14-2-4-18(23)5-3-14/h2-8,11,13,17,19,31H,9-10,12H2,1H3,(H,27,32)/t19-/m0/s1
InChIKeyIEPIIOREPZMDKX-IBGZPJMESA-N
MW451.92 g/mol
LogP2.07
Rot. Bonds6

About N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696886) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696886
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC NameN-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](CO)c5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-28-8-16(7-25-28)15-6-20-21(24-13-26-30(20)11-15)29-9-17(10-29)22(32)27-19(12-31)14-2-4-18(23)5-3-14/h2-8,11,13,17,19,31H,9-10,12H2,1H3,(H,27,32)/t19-/m0/s1
InChIKeyIEPIIOREPZMDKX-IBGZPJMESA-N
XLogP2.07
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696886) is N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-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-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](CO)c5ccc(Cl)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is IEPIIOREPZMDKX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-28-8-16(7-25-28)15-6-20-21(24-13-26-30(20)11-15)29-9-17(10-29)22(32)27-19(12-31)14-2-4-18(23)5-3-14/h2-8,11,13,17,19,31H,9-10,12H2,1H3,(H,27,32)/t19-/m0/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).