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

C24H26ClN7O — CID 118696922

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26ClN7O/c1-15(2)31-13-19(9-27-31)18-8-22-23(26-14-28-32(22)12-18)30-10-20(11-30)24(33)29-16(3)17-4-6-21(25)7-5-17/h4-9,12-16,20H,10-11H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyPZWQSUXYFDTORE-INIZCTEOSA-N
MW463.97 g/mol
LogP4.14
Rot. Bonds6

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

N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696922) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696922
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26ClN7O/c1-15(2)31-13-19(9-27-31)18-8-22-23(26-14-28-32(22)12-18)30-10-20(11-30)24(33)29-16(3)17-4-6-21(25)7-5-17/h4-9,12-16,20H,10-11H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyPZWQSUXYFDTORE-INIZCTEOSA-N
XLogP4.14
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696922) is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is PZWQSUXYFDTORE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-15(2)31-13-19(9-27-31)18-8-22-23(26-14-28-32(22)12-18)30-10-20(11-30)24(33)29-16(3)17-4-6-21(25)7-5-17/h4-9,12-16,20H,10-11H2,1-3H3,(H,29,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).