2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C22H22FN7O3 — CID 139351825

IUPAC2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)Cn1c(CNCCc2nc(C(=O)NCc3ncccc3F)co2)nc2ccccc21
InChIInChI=1S/C22H22FN7O3/c23-14-4-3-8-26-16(14)10-27-22(32)17-13-33-21(29-17)7-9-25-11-20-28-15-5-1-2-6-18(15)30(20)12-19(24)31/h1-6,8,13,25H,7,9-12H2,(H2,24,31)(H,27,32)
InChIKeyQKUDQODEJMNAPG-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.31
Rot. Bonds10

About 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 139351825) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID139351825
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)Cn1c(CNCCc2nc(C(=O)NCc3ncccc3F)co2)nc2ccccc21
InChIInChI=1S/C22H22FN7O3/c23-14-4-3-8-26-16(14)10-27-22(32)17-13-33-21(29-17)7-9-25-11-20-28-15-5-1-2-6-18(15)30(20)12-19(24)31/h1-6,8,13,25H,7,9-12H2,(H2,24,31)(H,27,32)
InChIKeyQKUDQODEJMNAPG-UHFFFAOYSA-N
XLogP1.31
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 139351825) is 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is NC(=O)Cn1c(CNCCc2nc(C(=O)NCc3ncccc3F)co2)nc2ccccc21.
What is the InChIKey of 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QKUDQODEJMNAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c23-14-4-3-8-26-16(14)10-27-22(32)17-13-33-21(29-17)7-9-25-11-20-28-15-5-1-2-6-18(15)30(20)12-19(24)31/h1-6,8,13,25H,7,9-12H2,(H2,24,31)(H,27,32).
What are the key properties of 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 139351825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).