N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C22H22ClN7O — CID 118696862

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn[nH]c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN7O/c1-2-19(14-3-5-18(23)6-4-14)28-22(31)17-10-29(11-17)21-20-7-15(16-8-25-26-9-16)12-30(20)27-13-24-21/h3-9,12-13,17,19H,2,10-11H2,1H3,(H,25,26)(H,28,31)/t19-/m0/s1
InChIKeyYOIZTVUVGOMGDL-IBGZPJMESA-N
MW435.92 g/mol
LogP3.48
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696862) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696862
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn[nH]c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN7O/c1-2-19(14-3-5-18(23)6-4-14)28-22(31)17-10-29(11-17)21-20-7-15(16-8-25-26-9-16)12-30(20)27-13-24-21/h3-9,12-13,17,19H,2,10-11H2,1H3,(H,25,26)(H,28,31)/t19-/m0/s1
InChIKeyYOIZTVUVGOMGDL-IBGZPJMESA-N
XLogP3.48
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696862) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-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)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cn[nH]c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is YOIZTVUVGOMGDL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-2-19(14-3-5-18(23)6-4-14)28-22(31)17-10-29(11-17)21-20-7-15(16-8-25-26-9-16)12-30(20)27-13-24-21/h3-9,12-13,17,19H,2,10-11H2,1H3,(H,25,26)(H,28,31)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).