1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

C29H31N5O2 — CID 118696978

IUPAC1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C6CC6)cc5)cc34)C2)cc1
InChIInChI=1S/C29H31N5O2/c1-19-3-5-20(6-4-19)14-30-28(35)23-15-33(16-23)27-26-13-22(17-34(26)32-18-31-27)21-7-9-24(10-8-21)29(2,36)25-11-12-25/h3-10,13,17-18,23,25,36H,11-12,14-16H2,1-2H3,(H,30,35)
InChIKeyVBMXYPOWMVCVCK-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.07
Rot. Bonds7

About 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696978) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696978
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C6CC6)cc5)cc34)C2)cc1
InChIInChI=1S/C29H31N5O2/c1-19-3-5-20(6-4-19)14-30-28(35)23-15-33(16-23)27-26-13-22(17-34(26)32-18-31-27)21-7-9-24(10-8-21)29(2,36)25-11-12-25/h3-10,13,17-18,23,25,36H,11-12,14-16H2,1-2H3,(H,30,35)
InChIKeyVBMXYPOWMVCVCK-UHFFFAOYSA-N
XLogP4.07
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696978) is 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C6CC6)cc5)cc34)C2)cc1.
What is the InChIKey of 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is VBMXYPOWMVCVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19-3-5-20(6-4-19)14-30-28(35)23-15-33(16-23)27-26-13-22(17-34(26)32-18-31-27)21-7-9-24(10-8-21)29(2,36)25-11-12-25/h3-10,13,17-18,23,25,36H,11-12,14-16H2,1-2H3,(H,30,35).
What are the key properties of 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).