1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C50H65ClF2N10O6 — CID 159621662

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)OCCF)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCNCC4)c3)nc21.O=C(Cl)OCCF
InChIInChI=1S/C25H32FN5O3.C22H29N5O.C3H4ClFO2/c1-25(2,3)17-31-21-9-8-20(27-22(21)28(4)23(31)32)18-6-5-7-19(16-18)29-11-13-30(14-12-29)24(33)34-15-10-26;1-22(2,3)15-27-19-9-8-18(24-20(19)25(4)21(27)28)16-6-5-7-17(14-16)26-12-10-23-11-13-26;4-3(6)7-2-1-5/h5-9,16H,10-15,17H2,1-4H3;5-9,14,23H,10-13,15H2,1-4H3;1-2H2
InChIKeyMNYUWEDOYJPYNQ-UHFFFAOYSA-N
MW975.58 g/mol
LogP7.87
Rot. Bonds10

About 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 159621662) has the molecular formula C50H65ClF2N10O6 and a molecular weight of 975.58 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID159621662
Molecular FormulaC50H65ClF2N10O6
Molecular Weight975.58 g/mol
Exact Mass974.47
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)OCCF)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCNCC4)c3)nc21.O=C(Cl)OCCF
InChIInChI=1S/C25H32FN5O3.C22H29N5O.C3H4ClFO2/c1-25(2,3)17-31-21-9-8-20(27-22(21)28(4)23(31)32)18-6-5-7-19(16-18)29-11-13-30(14-12-29)24(33)34-15-10-26;1-22(2,3)15-27-19-9-8-18(24-20(19)25(4)21(27)28)16-6-5-7-17(14-16)26-12-10-23-11-13-26;4-3(6)7-2-1-5/h5-9,16H,10-15,17H2,1-4H3;5-9,14,23H,10-13,15H2,1-4H3;1-2H2
InChIKeyMNYUWEDOYJPYNQ-UHFFFAOYSA-N
XLogP7.87
TPSA153.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.58
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 159621662) is 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)OCCF)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCNCC4)c3)nc21.O=C(Cl)OCCF.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is MNYUWEDOYJPYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3.C22H29N5O.C3H4ClFO2/c1-25(2,3)17-31-21-9-8-20(27-22(21)28(4)23(31)32)18-6-5-7-19(16-18)29-11-13-30(14-12-29)24(33)34-15-10-26;1-22(2,3)15-27-19-9-8-18(24-20(19)25(4)21(27)28)16-6-5-7-17(14-16)26-12-10-23-11-13-26;4-3(6)7-2-1-5/h5-9,16H,10-15,17H2,1-4H3;5-9,14,23H,10-13,15H2,1-4H3;1-2H2.
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 975.58 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;2-fluoroethyl carbonochloridate;2-fluoroethyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159621662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).