1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane

C51H70ClF5N6O4S — CID 177210733

About 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane

1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane (PubChem CID 177210733) has the molecular formula C51H70ClF5N6O4S and a molecular weight of 993.67 g/mol. Its IUPAC name is 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane.

Molecular Properties

• Compound Name: 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane
• PubChem CID: 177210733
• Molecular Formula: C51H70ClF5N6O4S
• Molecular Weight: 993.67 g/mol
• Exact Mass: 992.48
• IUPAC Name: 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane
• SMILES: CC(=O)CN.CCCCCN1CCCC(C)(F)CC1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)S(C)(=O)=O
• InChI: InChI=1S/C36H39ClF4N4O3S.C12H24FN.C3H7NO/c1-18(2)26(16-22-14-24(38)17-25(39)15-22)34-44-33-30(19(3)13-28(43-33)23-9-11-36(40,41)12-10-23)35(46)45(34)29-8-7-27(37)31(20(29)4)32(42)21(5)49(6,47)48;1-3-4-5-9-14-10-6-7-12(2,13)8-11-14;1-3(5)2-4/h7-8,13-15,17-18,21,23,26,42H,9-12,16H2,1-6H3;3-11H2,1-2H3;2,4H2,1H3/b42-32+
• InChIKey: FKSZWEYEHOBELR-JDZIZCHGSA-N
• XLogP: 11.33
• TPSA: 152.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.67
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane?

The IUPAC name of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane (CID 177210733) is 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane.

What is the SMILES notation for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane?

The canonical SMILES for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane is CC(=O)CN.CCCCCN1CCCC(C)(F)CC1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)S(C)(=O)=O.

What is the InChIKey of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane?

The InChIKey is FKSZWEYEHOBELR-JDZIZCHGSA-N. The full InChI is InChI=1S/C36H39ClF4N4O3S.C12H24FN.C3H7NO/c1-18(2)26(16-22-14-24(38)17-25(39)15-22)34-44-33-30(19(3)13-28(43-33)23-9-11-36(40,41)12-10-23)35(46)45(34)29-8-7-27(37)31(20(29)4)32(42)21(5)49(6,47)48;1-3-4-5-9-14-10-6-7-12(2,13)8-11-14;1-3(5)2-4/h7-8,13-15,17-18,21,23,26,42H,9-12,16H2,1-6H3;3-11H2,1-2H3;2,4H2,1H3/b42-32+;;.

What are the key properties of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane?

1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane has a molecular weight of 993.67 g/mol, XLogP of 11.33, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methylpyrido[2,3-d]pyrimidin-4-one;4-fluoro-4-methyl-1-pentylazepane is sourced from PubChem (CID 177210733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).