6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

C44H53ClF2N10O6S — CID 170953461

About 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170953461) has the molecular formula C44H53ClF2N10O6S and a molecular weight of 923.49 g/mol. Its IUPAC name is 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170953461
• Molecular Formula: C44H53ClF2N10O6S
• Molecular Weight: 923.49 g/mol
• Exact Mass: 922.35
• IUPAC Name: 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)(=O)N2CCC(N3CCC(F)(CN(C)c4ccc5c(c4F)n(C)c(=O)n5C4CCC(=O)NC4O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C44H53ClF2N10O6S/c1-26-22-30(8-9-32(26)49-42-48-24-27-23-31(45)41(60)56(39(27)51-42)29-6-4-5-7-29)64(62,63)55-18-14-28(15-19-55)54-20-16-44(47,17-21-54)25-52(2)33-10-11-34-38(37(33)46)53(3)43(61)57(34)35-12-13-36(58)50-40(35)59/h8-11,22-24,28-29,35,40,59H,4-7,12-21,25H2,1-3H3,(H,50,58)(H,48,49,51)
• InChIKey: AAEFKQWWSPVSIM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 179.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (CID 170953461) is 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)N2CCC(N3CCC(F)(CN(C)c4ccc5c(c4F)n(C)c(=O)n5C4CCC(=O)NC4O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AAEFKQWWSPVSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53ClF2N10O6S/c1-26-22-30(8-9-32(26)49-42-48-24-27-23-31(45)41(60)56(39(27)51-42)29-6-4-5-7-29)64(62,63)55-18-14-28(15-19-55)54-20-16-44(47,17-21-54)25-52(2)33-10-11-34-38(37(33)46)53(3)43(61)57(34)35-12-13-36(58)50-40(35)59/h8-11,22-24,28-29,35,40,59H,4-7,12-21,25H2,1-3H3,(H,50,58)(H,48,49,51).

What are the key properties of 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?

6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 923.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-cyclopentyl-2-[4-[4-[4-fluoro-4-[[[4-fluoro-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-methylamino]methyl]piperidin-1-yl]piperidin-1-yl]sulfonyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).