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

C26H31N7O2 — CID 118696955

IUPAC1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOC(C)(C)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C26H31N7O2/c1-18-5-7-19(8-6-18)10-27-25(34)22-12-31(13-22)24-23-9-20(15-33(23)30-17-28-24)21-11-29-32(14-21)16-26(2,3)35-4/h5-9,11,14-15,17,22H,10,12-13,16H2,1-4H3,(H,27,34)
InChIKeyOHDRLXVJGCBNCM-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.08
Rot. Bonds8

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

1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696955) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696955
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOC(C)(C)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C26H31N7O2/c1-18-5-7-19(8-6-18)10-27-25(34)22-12-31(13-22)24-23-9-20(15-33(23)30-17-28-24)21-11-29-32(14-21)16-26(2,3)35-4/h5-9,11,14-15,17,22H,10,12-13,16H2,1-4H3,(H,27,34)
InChIKeyOHDRLXVJGCBNCM-UHFFFAOYSA-N
XLogP3.08
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696955) is 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]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-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is COC(C)(C)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is OHDRLXVJGCBNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-18-5-7-19(8-6-18)10-27-25(34)22-12-31(13-22)24-23-9-20(15-33(23)30-17-28-24)21-11-29-32(14-21)16-26(2,3)35-4/h5-9,11,14-15,17,22H,10,12-13,16H2,1-4H3,(H,27,34).
What are the key properties of 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2-methoxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).