(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide

C29H23F4N7O4 — CID 142456439

IUPAC(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)/C(=C(\C=O)c1cn2c3c(cc(C#N)cc13)CN(C(=O)N1CC(F)(F)OC(F)(F)C1)CC2)c1cnc2ccccn12
InChIInChI=1S/C29H23F4N7O4/c1-35-26(42)24(22-11-36-23-4-2-3-5-40(22)23)21(14-41)20-13-37-6-7-38(12-18-8-17(10-34)9-19(20)25(18)37)27(43)39-15-28(30,31)44-29(32,33)16-39/h2-5,8-9,11,13-14H,6-7,12,15-16H2,1H3,(H,35,42)/b24-21+
InChIKeyBXRKONMFYAMKNU-DARPEHSRSA-N
MW609.54 g/mol
LogP3.47
Rot. Bonds4

About (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide

(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide (PubChem CID 142456439) has the molecular formula C29H23F4N7O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide
PubChem CID142456439
Molecular FormulaC29H23F4N7O4
Molecular Weight609.54 g/mol
Exact Mass609.17
IUPAC Name(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)/C(=C(\C=O)c1cn2c3c(cc(C#N)cc13)CN(C(=O)N1CC(F)(F)OC(F)(F)C1)CC2)c1cnc2ccccn12
InChIInChI=1S/C29H23F4N7O4/c1-35-26(42)24(22-11-36-23-4-2-3-5-40(22)23)21(14-41)20-13-37-6-7-38(12-18-8-17(10-34)9-19(20)25(18)37)27(43)39-15-28(30,31)44-29(32,33)16-39/h2-5,8-9,11,13-14H,6-7,12,15-16H2,1H3,(H,35,42)/b24-21+
InChIKeyBXRKONMFYAMKNU-DARPEHSRSA-N
XLogP3.47
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide with MolForge

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Related Compounds

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3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N,N-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
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3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(2-methylpropanoyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide (CID 142456439) is (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide is CNC(=O)/C(=C(\C=O)c1cn2c3c(cc(C#N)cc13)CN(C(=O)N1CC(F)(F)OC(F)(F)C1)CC2)c1cnc2ccccn12.
What is the InChIKey of (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide?
The InChIKey is BXRKONMFYAMKNU-DARPEHSRSA-N. The full InChI is InChI=1S/C29H23F4N7O4/c1-35-26(42)24(22-11-36-23-4-2-3-5-40(22)23)21(14-41)20-13-37-6-7-38(12-18-8-17(10-34)9-19(20)25(18)37)27(43)39-15-28(30,31)44-29(32,33)16-39/h2-5,8-9,11,13-14H,6-7,12,15-16H2,1H3,(H,35,42)/b24-21+.
What are the key properties of (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide?
(Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide has a molecular weight of 609.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-cyano-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-yl-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 142456439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).