(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one

C25H27Cl2FN4O3 — CID 91185579

IUPAC(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one
SMILESCOCCOc1nc2nc(Nc3c(Cl)cc(F)cc3Cl)[nH]c2cc1C(=O)/C=C/CC1CCCCC1
InChIInChI=1S/C25H27Cl2FN4O3/c1-34-10-11-35-24-17(21(33)9-5-8-15-6-3-2-4-7-15)14-20-23(31-24)32-25(29-20)30-22-18(26)12-16(28)13-19(22)27/h5,9,12-15H,2-4,6-8,10-11H2,1H3,(H2,29,30,31,32)/b9-5+
InChIKeyAJWDJWCWOPYMTR-WEVVVXLNSA-N
MW521.42 g/mol
LogP6.88
Rot. Bonds10

About (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one

(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one (PubChem CID 91185579) has the molecular formula C25H27Cl2FN4O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one
PubChem CID91185579
Molecular FormulaC25H27Cl2FN4O3
Molecular Weight521.42 g/mol
Exact Mass520.14
IUPAC Name(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one
SMILESCOCCOc1nc2nc(Nc3c(Cl)cc(F)cc3Cl)[nH]c2cc1C(=O)/C=C/CC1CCCCC1
InChIInChI=1S/C25H27Cl2FN4O3/c1-34-10-11-35-24-17(21(33)9-5-8-15-6-3-2-4-7-15)14-20-23(31-24)32-25(29-20)30-22-18(26)12-16(28)13-19(22)27/h5,9,12-15H,2-4,6-8,10-11H2,1H3,(H2,29,30,31,32)/b9-5+
InChIKeyAJWDJWCWOPYMTR-WEVVVXLNSA-N
XLogP6.88
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one with MolForge

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Related Compounds

(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one
CID 91171622
N-(4-bromophenyl)-2-(2,6-dichloro-4-fluoroanilino)-5-(2,2,2-trifluoroethoxy)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 45137235
N-(4-bromophenyl)-2-(2,6-dichloro-4-fluoroanilino)-5-(2,2-difluoroethoxy)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 45137376
2-[(3,5-dichloro-4-pyridinyl)amino]-5-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 87422331
2-[(3,5-dichloro-4-pyridinyl)amino]-5-(2-methoxyethoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 67376068
N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide
CID 123444250
2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide
CID 87318535
8-N-(2-chloro-4,6-difluorophenyl)-2-N-cyclobutyl-7H-purine-2,8-diamine
CID 155021448
2-[2,6-dichloro-3-[[(1-methylcyclopropanecarbonyl)amino]methyl]anilino]-5-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88565930
5-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88565884
2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide
CID 161120436
2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 123315072

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one?
The IUPAC name of (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one (CID 91185579) is (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one is COCCOc1nc2nc(Nc3c(Cl)cc(F)cc3Cl)[nH]c2cc1C(=O)/C=C/CC1CCCCC1.
What is the InChIKey of (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one?
The InChIKey is AJWDJWCWOPYMTR-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O3/c1-34-10-11-35-24-17(21(33)9-5-8-15-6-3-2-4-7-15)14-20-23(31-24)32-25(29-20)30-22-18(26)12-16(28)13-19(22)27/h5,9,12-15H,2-4,6-8,10-11H2,1H3,(H2,29,30,31,32)/b9-5+.
What are the key properties of (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one?
(E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one has a molecular weight of 521.42 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexyl-1-[2-(2,6-dichloro-4-fluoroanilino)-5-(2-methoxyethoxy)-1H-imidazo[4,5-b]pyridin-6-yl]but-2-en-1-one is sourced from PubChem (CID 91185579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).