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

C23H24ClN7O2 — CID 118696929

IUPACN-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN7O2/c1-29-9-17(8-26-29)16-7-21-22(25-14-27-31(21)12-16)30-10-18(11-30)23(32)28-20(13-33-2)15-3-5-19(24)6-4-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyXCWAHWWXVIELNO-FQEVSTJZSA-N
MW465.95 g/mol
LogP2.72
Rot. Bonds7

About N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-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-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696929) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-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-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696929
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC NameN-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN7O2/c1-29-9-17(8-26-29)16-7-21-22(25-14-27-31(21)12-16)30-10-18(11-30)23(32)28-20(13-33-2)15-3-5-19(24)6-4-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyXCWAHWWXVIELNO-FQEVSTJZSA-N
XLogP2.72
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-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-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696929) is N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-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-methoxyethyl]-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-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is COC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is XCWAHWWXVIELNO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-29-9-17(8-26-29)16-7-21-22(25-14-27-31(21)12-16)30-10-18(11-30)23(32)28-20(13-33-2)15-3-5-19(24)6-4-15/h3-9,12,14,18,20H,10-11,13H2,1-2H3,(H,28,32)/t20-/m0/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-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-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).