N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C26H24N6O2 — CID 118696889

IUPACN-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc3c(N4CC(C(=O)Nc5ccc(C#N)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C26H24N6O2/c1-26(2,34)21-7-5-18(6-8-21)19-11-23-24(28-16-29-32(23)15-19)31-13-20(14-31)25(33)30-22-9-3-17(12-27)4-10-22/h3-11,15-16,20,34H,13-14H2,1-2H3,(H,30,33)
InChIKeyJWNARRUIFZZRCU-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.57
Rot. Bonds5

About N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696889) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696889
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC NameN-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc3c(N4CC(C(=O)Nc5ccc(C#N)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C26H24N6O2/c1-26(2,34)21-7-5-18(6-8-21)19-11-23-24(28-16-29-32(23)15-19)31-13-20(14-31)25(33)30-22-9-3-17(12-27)4-10-22/h3-11,15-16,20,34H,13-14H2,1-2H3,(H,30,33)
InChIKeyJWNARRUIFZZRCU-UHFFFAOYSA-N
XLogP3.57
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696889) is N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(C)(O)c1ccc(-c2cc3c(N4CC(C(=O)Nc5ccc(C#N)cc5)C4)ncnn3c2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is JWNARRUIFZZRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-26(2,34)21-7-5-18(6-8-21)19-11-23-24(28-16-29-32(23)15-19)31-13-20(14-31)25(33)30-22-9-3-17(12-27)4-10-22/h3-11,15-16,20,34H,13-14H2,1-2H3,(H,30,33).
What are the key properties of N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).