7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C37H36F4N6O4S — CID 138539767

About 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539767) has the molecular formula C37H36F4N6O4S and a molecular weight of 736.79 g/mol. Its IUPAC name is 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138539767
• Molecular Formula: C37H36F4N6O4S
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.25
• IUPAC Name: 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5sc(-c6ccnc(C(F)(F)F)c6)cc5F)C[C@H]4c4ccccc4)CC3)cnc21
• InChI: InChI=1S/C37H36F4N6O4S/c1-2-44-14-10-26-32(44)43-22-47(34(26)49)21-36(51)11-16-45(17-12-36)33(48)25-9-15-46(20-27(25)23-6-4-3-5-7-23)35(50)31-28(38)19-29(52-31)24-8-13-42-30(18-24)37(39,40)41/h3-8,10,13-14,18-19,22,25,27,51H,2,9,11-12,15-17,20-21H2,1H3/t25-,27+/m1/s1
• InChIKey: QJBIQMUZRYVXNN-VPUSJEBWSA-N
• XLogP: 5.80
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138539767) is 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is CCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5sc(-c6ccnc(C(F)(F)F)c6)cc5F)C[C@H]4c4ccccc4)CC3)cnc21.

What is the InChIKey of 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is QJBIQMUZRYVXNN-VPUSJEBWSA-N. The full InChI is InChI=1S/C37H36F4N6O4S/c1-2-44-14-10-26-32(44)43-22-47(34(26)49)21-36(51)11-16-45(17-12-36)33(48)25-9-15-46(20-27(25)23-6-4-3-5-7-23)35(50)31-28(38)19-29(52-31)24-8-13-42-30(18-24)37(39,40)41/h3-8,10,13-14,18-19,22,25,27,51H,2,9,11-12,15-17,20-21H2,1H3/t25-,27+/m1/s1.

What are the key properties of 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?

7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 736.79 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-3-[[1-[(3R,4R)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).