7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C28H26ClF5N6O4S — CID 169100164

About 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 169100164) has the molecular formula C28H26ClF5N6O4S and a molecular weight of 673.06 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 169100164
• Molecular Formula: C28H26ClF5N6O4S
• Molecular Weight: 673.06 g/mol
• Exact Mass: 672.13
• IUPAC Name: 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C28H26ClF5N6O4S/c1-12(2)21-22(13(3)6-7-35-21)40-27-15(10-16(30)25(29)36-27)26(37-28(40)41)39-9-8-38(11-14(39)4)45(42,43)24-20(34)18(32)17(31)19(33)23(24)44-5/h6-7,10,12,14H,8-9,11H2,1-5H3/t14-/m0/s1
• InChIKey: MPZBFMBLLYIHFG-AWEZNQCLSA-N
• XLogP: 4.86
• TPSA: 110.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.06
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 169100164) is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is MPZBFMBLLYIHFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H26ClF5N6O4S/c1-12(2)21-22(13(3)6-7-35-21)40-27-15(10-16(30)25(29)36-27)26(37-28(40)41)39-9-8-38(11-14(39)4)45(42,43)24-20(34)18(32)17(31)19(33)23(24)44-5/h6-7,10,12,14H,8-9,11H2,1-5H3/t14-/m0/s1.

What are the key properties of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 673.06 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(2,3,4,5-tetrafluoro-6-methoxyphenyl)sulfonylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 169100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).