7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C36H39F2N7O3S — CID 138540227

About 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540227) has the molecular formula C36H39F2N7O3S and a molecular weight of 687.82 g/mol. Its IUPAC name is 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540227
• Molecular Formula: C36H39F2N7O3S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.28
• IUPAC Name: 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6CC(F)F)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C36H39F2N7O3S/c1-24-7-8-26(17-39-24)33-40-18-27(49-33)19-42-13-9-28(30(20-42)25-5-3-2-4-6-25)34(46)43-15-11-36(48,12-16-43)22-45-23-41-32-29(35(45)47)10-14-44(32)21-31(37)38/h2-8,10,14,17-18,23,28,30-31,48H,9,11-13,15-16,19-22H2,1H3/t28-,30+/m1/s1
• InChIKey: ZUEKPOFOGDCAAH-DGPALRBDSA-N
• XLogP: 4.95
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138540227) is 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6CC(F)F)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZUEKPOFOGDCAAH-DGPALRBDSA-N. The full InChI is InChI=1S/C36H39F2N7O3S/c1-24-7-8-26(17-39-24)33-40-18-27(49-33)19-42-13-9-28(30(20-42)25-5-3-2-4-6-25)34(46)43-15-11-36(48,12-16-43)22-45-23-41-32-29(35(45)47)10-14-44(32)21-31(37)38/h2-8,10,14,17-18,23,28,30-31,48H,9,11-13,15-16,19-22H2,1H3/t28-,30+/m1/s1.

What are the key properties of 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 687.82 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).