(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone

C22H22F5N7O — CID 170083011

IUPAC(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
SMILES[H]/N=C(\c1cnc(C(=O)N2CCCCC(N)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12
InChIInChI=1S/C22H22F5N7O/c23-12-5-15(24)20-31-8-18(34(20)9-12)19(29)14-7-30-17(6-16(14)32-11-22(25,26)27)21(35)33-4-2-1-3-13(28)10-33/h5-9,13,29H,1-4,10-11,28H2,(H,30,32)/b29-19+
InChIKeyZRSJLIHXVQVYCZ-VUTHCHCSSA-N
MW495.46 g/mol
LogP3.35
Rot. Bonds5

About (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone

(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone (PubChem CID 170083011) has the molecular formula C22H22F5N7O and a molecular weight of 495.46 g/mol. Its IUPAC name is (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
PubChem CID170083011
Molecular FormulaC22H22F5N7O
Molecular Weight495.46 g/mol
Exact Mass495.18
IUPAC Name(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
SMILES[H]/N=C(\c1cnc(C(=O)N2CCCCC(N)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12
InChIInChI=1S/C22H22F5N7O/c23-12-5-15(24)20-31-8-18(34(20)9-12)19(29)14-7-30-17(6-16(14)32-11-22(25,26)27)21(35)33-4-2-1-3-13(28)10-33/h5-9,13,29H,1-4,10-11,28H2,(H,30,32)/b29-19+
InChIKeyZRSJLIHXVQVYCZ-VUTHCHCSSA-N
XLogP3.35
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
(3-aminoazepan-1-yl)-[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(1,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone;hydrochloride
CID 175539034
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
[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
[5-(benzimidazole-1-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 170083041
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102978428
(3-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119379144
3-(3-aminopiperidine-1-carbonyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 119377302
(3R)-3-amino-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 102984073
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
N-[2-(3-aminopiperidine-1-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 119379589

Frequently Asked Questions

What is the IUPAC name of (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The IUPAC name of (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone (CID 170083011) is (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone.
What is the SMILES notation for (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The canonical SMILES for (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone is [H]/N=C(\c1cnc(C(=O)N2CCCCC(N)C2)cc1NCC(F)(F)F)c1cnc2c(F)cc(F)cn12.
What is the InChIKey of (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The InChIKey is ZRSJLIHXVQVYCZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C22H22F5N7O/c23-12-5-15(24)20-31-8-18(34(20)9-12)19(29)14-7-30-17(6-16(14)32-11-22(25,26)27)21(35)33-4-2-1-3-13(28)10-33/h5-9,13,29H,1-4,10-11,28H2,(H,30,32)/b29-19+.
What are the key properties of (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
(3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone has a molecular weight of 495.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazepan-1-yl)-[5-(6,8-difluoroimidazo[1,2-a]pyridine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 170083011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).