3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one

C56H84BClF8N6O3 — CID 177210750

IUPAC3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one
SMILESCB(C)O.CC(=O)CNN.CCC(C)CCC(F)(CC)C(F)(F)F.CCCCCC.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)ccc3c2=O)c1C
InChIInChI=1S/C35H37ClF4N4O.C10H18F4.C6H14.C3H8N2O.C2H7BO/c1-5-6-28(41)31-20(4)30(10-8-27(31)36)44-33(26(19(2)3)17-21-15-23(37)18-24(38)16-21)43-32-25(34(44)45)7-9-29(42-32)22-11-13-35(39,40)14-12-22;1-4-8(3)6-7-9(11,5-2)10(12,13)14;1-3-5-6-4-2;1-3(6)2-5-4;1-3(2)4/h7-10,15-16,18-19,22,26,41H,5-6,11-14,17H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;4H,1-2H3/b41-28+;;;;
InChIKeyHIILTVUXEMSTMX-OAZAOVQRSA-N
MW1087.58 g/mol
LogP15.81
Rot. Bonds19

About 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one

3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one (PubChem CID 177210750) has the molecular formula C56H84BClF8N6O3 and a molecular weight of 1087.58 g/mol. Its IUPAC name is 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one.

Molecular Properties

Compound Name3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one
PubChem CID177210750
Molecular FormulaC56H84BClF8N6O3
Molecular Weight1087.58 g/mol
Exact Mass1086.63
IUPAC Name3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one
SMILESCB(C)O.CC(=O)CNN.CCC(C)CCC(F)(CC)C(F)(F)F.CCCCCC.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)ccc3c2=O)c1C
InChIInChI=1S/C35H37ClF4N4O.C10H18F4.C6H14.C3H8N2O.C2H7BO/c1-5-6-28(41)31-20(4)30(10-8-27(31)36)44-33(26(19(2)3)17-21-15-23(37)18-24(38)16-21)43-32-25(34(44)45)7-9-29(42-32)22-11-13-35(39,40)14-12-22;1-4-8(3)6-7-9(11,5-2)10(12,13)14;1-3-5-6-4-2;1-3(6)2-5-4;1-3(2)4/h7-10,15-16,18-19,22,26,41H,5-6,11-14,17H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;4H,1-2H3/b41-28+;;;;
InChIKeyHIILTVUXEMSTMX-OAZAOVQRSA-N
XLogP15.81
TPSA146.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.58
LogP ≤ 515.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one?
The IUPAC name of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one (CID 177210750) is 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one.
What is the SMILES notation for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one?
The canonical SMILES for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one is CB(C)O.CC(=O)CNN.CCC(C)CCC(F)(CC)C(F)(F)F.CCCCCC.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)ccc3c2=O)c1C.
What is the InChIKey of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one?
The InChIKey is HIILTVUXEMSTMX-OAZAOVQRSA-N. The full InChI is InChI=1S/C35H37ClF4N4O.C10H18F4.C6H14.C3H8N2O.C2H7BO/c1-5-6-28(41)31-20(4)30(10-8-27(31)36)44-33(26(19(2)3)17-21-15-23(37)18-24(38)16-21)43-32-25(34(44)45)7-9-29(42-32)22-11-13-35(39,40)14-12-22;1-4-8(3)6-7-9(11,5-2)10(12,13)14;1-3-5-6-4-2;1-3(6)2-5-4;1-3(2)4/h7-10,15-16,18-19,22,26,41H,5-6,11-14,17H2,1-4H3;8H,4-7H2,1-3H3;3-6H2,1-2H3;5H,2,4H2,1H3;4H,1-2H3/b41-28+;;;;.
What are the key properties of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one?
3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one has a molecular weight of 1087.58 g/mol, XLogP of 15.81, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;dimethylborinic acid;3-fluoro-6-methyl-3-(trifluoromethyl)octane;hexane;1-hydrazinylpropan-2-one is sourced from PubChem (CID 177210750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).