[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

C21H19F5N6O3 — CID 170082822

IUPAC[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
SMILES[H]/N=C(\c1cnc(C(=O)N2CCOCC(O)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12
InChIInChI=1S/C21H19F5N6O3/c22-11-3-14(23)19-29-6-17(32(19)7-11)18(27)13-5-28-16(4-15(13)30-10-21(24,25)26)20(34)31-1-2-35-9-12(33)8-31/h3-7,12,27,33H,1-2,8-10H2,(H,28,30)/b27-18+
InChIKeyYHNQUXGJPGIDCG-OVVQPSECSA-N
MW498.41 g/mol
LogP2.23
Rot. Bonds5

About [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

[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 (PubChem CID 170082822) has the molecular formula C21H19F5N6O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170082822
Molecular FormulaC21H19F5N6O3
Molecular Weight498.41 g/mol
Exact Mass498.14
IUPAC Name[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
SMILES[H]/N=C(\c1cnc(C(=O)N2CCOCC(O)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12
InChIInChI=1S/C21H19F5N6O3/c22-11-3-14(23)19-29-6-17(32(19)7-11)18(27)13-5-28-16(4-15(13)30-10-21(24,25)26)20(34)31-1-2-35-9-12(33)8-31/h3-7,12,27,33H,1-2,8-10H2,(H,28,30)/b27-18+
InChIKeyYHNQUXGJPGIDCG-OVVQPSECSA-N
XLogP2.23
TPSA115.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
CID 170083011
1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
CID 170083037
[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 170083041
[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-hydroxyazepan-1-yl)methanone
CID 151059996
[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(1,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 175538963
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
CID 70766985
(2-methylmorpholin-4-yl)-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 118378862
6-hydroxy-N-methyl-1,4-oxazepane-4-carboxamide
CID 131062493
5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 70734355
[3-[(5-fluoro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 162486795
azetidin-1-yl-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 118378971
(3-hydroxypyrrolidin-1-yl)-[6-methyl-4-(propylamino)-3-pyridinyl]methanone
CID 81239972

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\c1cnc(C(=O)N2CCOCC(O)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12.
What is the InChIKey of [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?
The InChIKey is YHNQUXGJPGIDCG-OVVQPSECSA-N. The full InChI is InChI=1S/C21H19F5N6O3/c22-11-3-14(23)19-29-6-17(32(19)7-11)18(27)13-5-28-16(4-15(13)30-10-21(24,25)26)20(34)31-1-2-35-9-12(33)8-31/h3-7,12,27,33H,1-2,8-10H2,(H,28,30)/b27-18+.
What are the key properties of [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?
[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 has a molecular weight of 498.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170082822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).