1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane

C56H83ClF7N5O3S — CID 177210771

About 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane

1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane (PubChem CID 177210771) has the molecular formula C56H83ClF7N5O3S and a molecular weight of 1074.82 g/mol. Its IUPAC name is 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane.

Molecular Properties

• Compound Name: 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane
• PubChem CID: 177210771
• Molecular Formula: C56H83ClF7N5O3S
• Molecular Weight: 1074.82 g/mol
• Exact Mass: 1073.58
• IUPAC Name: 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane
• SMILES: CC(=O)CN.CCC(C)CCC(CC)C(F)(F)F.CCCCCC.CS(C)=O.[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
• InChI: InChI=1S/C35H37ClF4N4O.C10H19F3.C6H14.C3H7NO.C2H6OS/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(5-2)10(11,12)13;1-3-5-6-4-2;1-3(5)2-4;1-4(2)3/h7-10,15-16,18-19,22,26,41H,5-6,11-14,17H2,1-4H3;8-9H,4-7H2,1-3H3;3-6H2,1-2H3;2,4H2,1H3;1-2H3/b41-28+
• InChIKey: TWCRCLNHDZIDAX-OAZAOVQRSA-N
• XLogP: 15.98
• TPSA: 131.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.82
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane?

The IUPAC name of 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane (CID 177210771) is 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane.

What is the SMILES notation for 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane?

The canonical SMILES for 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane is CC(=O)CN.CCC(C)CCC(CC)C(F)(F)F.CCCCCC.CS(C)=O.[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 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane?

The InChIKey is TWCRCLNHDZIDAX-OAZAOVQRSA-N. The full InChI is InChI=1S/C35H37ClF4N4O.C10H19F3.C6H14.C3H7NO.C2H6OS/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(5-2)10(11,12)13;1-3-5-6-4-2;1-3(5)2-4;1-4(2)3/h7-10,15-16,18-19,22,26,41H,5-6,11-14,17H2,1-4H3;8-9H,4-7H2,1-3H3;3-6H2,1-2H3;2,4H2,1H3;1-2H3/b41-28+;;;;.

What are the key properties of 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane?

1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane has a molecular weight of 1074.82 g/mol, XLogP of 15.98, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-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;hexane;methylsulfinylmethane;3-methyl-6-(trifluoromethyl)octane is sourced from PubChem (CID 177210771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).