4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C22H19FN8O — CID 58118722

IUPAC4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C22H19FN8O/c1-2-25-21(32)13-10-31-19(20(24)26-11-27-31)18(13)12-7-8-15(14(23)9-12)28-22-29-16-5-3-4-6-17(16)30-22/h3-11H,2H2,1H3,(H,25,32)(H2,24,26,27)(H2,28,29,30)
InChIKeyHQIWRSPVWITQJX-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.49
Rot. Bonds5

About 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58118722) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID58118722
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C22H19FN8O/c1-2-25-21(32)13-10-31-19(20(24)26-11-27-31)18(13)12-7-8-15(14(23)9-12)28-22-29-16-5-3-4-6-17(16)30-22/h3-11H,2H2,1H3,(H,25,32)(H2,24,26,27)(H2,28,29,30)
InChIKeyHQIWRSPVWITQJX-UHFFFAOYSA-N
XLogP3.49
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58118722) is 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1.
What is the InChIKey of 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is HQIWRSPVWITQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-2-25-21(32)13-10-31-19(20(24)26-11-27-31)18(13)12-7-8-15(14(23)9-12)28-22-29-16-5-3-4-6-17(16)30-22/h3-11H,2H2,1H3,(H,25,32)(H2,24,26,27)(H2,28,29,30).
What are the key properties of 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58118722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).