N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C28H27N7O2 — CID 58238781

IUPACN-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Cc4ccnn4-c4ccccc4)ccc3C)c2c1C
InChIInChI=1S/C28H27N7O2/c1-4-29-28(37)23-16-34-26(19(23)3)27(30-17-32-34)33-24-14-20(11-10-18(24)2)25(36)15-22-12-13-31-35(22)21-8-6-5-7-9-21/h5-14,16-17H,4,15H2,1-3H3,(H,29,37)(H,30,32,33)
InChIKeyXNPLOBIMKXJHJI-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.45
Rot. Bonds8

About N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58238781) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID58238781
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC NameN-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Cc4ccnn4-c4ccccc4)ccc3C)c2c1C
InChIInChI=1S/C28H27N7O2/c1-4-29-28(37)23-16-34-26(19(23)3)27(30-17-32-34)33-24-14-20(11-10-18(24)2)25(36)15-22-12-13-31-35(22)21-8-6-5-7-9-21/h5-14,16-17H,4,15H2,1-3H3,(H,29,37)(H,30,32,33)
InChIKeyXNPLOBIMKXJHJI-UHFFFAOYSA-N
XLogP4.45
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58238781) is N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Cc4ccnn4-c4ccccc4)ccc3C)c2c1C.
What is the InChIKey of N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is XNPLOBIMKXJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-4-29-28(37)23-16-34-26(19(23)3)27(30-17-32-34)33-24-14-20(11-10-18(24)2)25(36)15-22-12-13-31-35(22)21-8-6-5-7-9-21/h5-14,16-17H,4,15H2,1-3H3,(H,29,37)(H,30,32,33).
What are the key properties of N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methyl-4-[2-methyl-5-[2-(2-phenylpyrazol-3-yl)acetyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58238781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).