[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone

C21H21F3N6O2 — CID 170083041

IUPAC[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILES[H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)n1cnc2ccccc21
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)12-27-16-10-17(20(31)29-6-3-8-32-9-7-29)26-11-14(16)19(25)30-13-28-15-4-1-2-5-18(15)30/h1-2,4-5,10-11,13,25H,3,6-9,12H2,(H,26,27)/b25-19-
InChIKeyVZNBFQQHEJQEOP-PLRJNAJWSA-N
MW446.43 g/mol
LogP3.14
Rot. Bonds4

About [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone

[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 170083041) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID170083041
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILES[H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)n1cnc2ccccc21
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)12-27-16-10-17(20(31)29-6-3-8-32-9-7-29)26-11-14(16)19(25)30-13-28-15-4-1-2-5-18(15)30/h1-2,4-5,10-11,13,25H,3,6-9,12H2,(H,26,27)/b25-19-
InChIKeyVZNBFQQHEJQEOP-PLRJNAJWSA-N
XLogP3.14
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
CID 170083037
[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 151596194
[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(6-hydroxy-1,4-oxazepan-4-yl)methanone
CID 170082822
1,4-oxazepan-4-yl-[1-(2,2,2-trifluoroethyl)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880575
[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163529953
[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 113436167
1-(2-morpholin-4-yl-2-oxoethyl)quinoxalin-2-one
CID 8892399
(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
CID 170083011
[2-(methylamino)quinolin-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 62968729
morpholin-4-yl-[5-(2-phenylethylamino)-2-pyridinyl]methanone
CID 109184585

Frequently Asked Questions

What is the IUPAC name of [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone (CID 170083041) is [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone is [H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)n1cnc2ccccc21.
What is the InChIKey of [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is VZNBFQQHEJQEOP-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)12-27-16-10-17(20(31)29-6-3-8-32-9-7-29)26-11-14(16)19(25)30-13-28-15-4-1-2-5-18(15)30/h1-2,4-5,10-11,13,25H,3,6-9,12H2,(H,26,27)/b25-19-.
What are the key properties of [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 446.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 170083041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).