ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C22H18FN7O2 — CID 58118797

IUPACethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C22H18FN7O2/c1-2-32-21(31)13-10-30-19(20(24)25-11-26-30)18(13)12-7-8-15(14(23)9-12)27-22-28-16-5-3-4-6-17(16)29-22/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,29)
InChIKeySUKBFRVSMWNQLO-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.91
Rot. Bonds5

About ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 58118797) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID58118797
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Nameethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C22H18FN7O2/c1-2-32-21(31)13-10-30-19(20(24)25-11-26-30)18(13)12-7-8-15(14(23)9-12)27-22-28-16-5-3-4-6-17(16)29-22/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,29)
InChIKeySUKBFRVSMWNQLO-UHFFFAOYSA-N
XLogP3.91
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Related Compounds

4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58118722
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 66786237
methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate
CID 58118791
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
CID 157167953
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 68890652
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
CID 67147297
4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142703647
ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate
CID 108776730

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 58118797) is ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3[nH]2)c(F)c1.
What is the InChIKey of ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is SUKBFRVSMWNQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c1-2-32-21(31)13-10-30-19(20(24)25-11-26-30)18(13)12-7-8-15(14(23)9-12)27-22-28-16-5-3-4-6-17(16)29-22/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 58118797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).