1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide

C26H31N7O2 — CID 118696956

IUPAC1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)cc1
InChIInChI=1S/C26H31N7O2/c1-17-5-7-19(8-6-17)18(2)30-25(34)22-11-31(12-22)24-23-9-20(14-33(23)29-16-27-24)21-10-28-32(13-21)15-26(3,4)35/h5-10,13-14,16,18,22,35H,11-12,15H2,1-4H3,(H,30,34)/t18-/m0/s1
InChIKeyZEDGRLAURVWQMP-SFHVURJKSA-N
MW473.58 g/mol
LogP2.99
Rot. Bonds7

About 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide

1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide (PubChem CID 118696956) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide
PubChem CID118696956
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)cc1
InChIInChI=1S/C26H31N7O2/c1-17-5-7-19(8-6-17)18(2)30-25(34)22-11-31(12-22)24-23-9-20(14-33(23)29-16-27-24)21-10-28-32(13-21)15-26(3,4)35/h5-10,13-14,16,18,22,35H,11-12,15H2,1-4H3,(H,30,34)/t18-/m0/s1
InChIKeyZEDGRLAURVWQMP-SFHVURJKSA-N
XLogP2.99
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide (CID 118696956) is 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide is Cc1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)cc1.
What is the InChIKey of 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide?
The InChIKey is ZEDGRLAURVWQMP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17-5-7-19(8-6-17)18(2)30-25(34)22-11-31(12-22)24-23-9-20(14-33(23)29-16-27-24)21-10-28-32(13-21)15-26(3,4)35/h5-10,13-14,16,18,22,35H,11-12,15H2,1-4H3,(H,30,34)/t18-/m0/s1.
What are the key properties of 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide?
1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).