3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C31H33F2N5O4 — CID 138608286

About 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608286) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138608286
• Molecular Formula: C31H33F2N5O4
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.25
• IUPAC Name: 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@H]5CCNC[C@@H]5c5ccccc5)CC4(F)F)cnc32)cc1
• InChI: InChI=1S/C31H33F2N5O4/c1-42-23-9-7-22(8-10-23)38-15-12-25-27(38)35-20-37(29(25)40)18-30(41)13-16-36(19-31(30,32)33)28(39)24-11-14-34-17-26(24)21-5-3-2-4-6-21/h2-10,12,15,20,24,26,34,41H,11,13-14,16-19H2,1H3/t24-,26+,30?/m0/s1
• InChIKey: BYPFZRWWUCGUEM-FHHUFSQRSA-N
• XLogP: 3.19
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138608286) is 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@H]5CCNC[C@@H]5c5ccccc5)CC4(F)F)cnc32)cc1.

What is the InChIKey of 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is BYPFZRWWUCGUEM-FHHUFSQRSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-42-23-9-7-22(8-10-23)38-15-12-25-27(38)35-20-37(29(25)40)18-30(41)13-16-36(19-31(30,32)33)28(39)24-11-14-34-17-26(24)21-5-3-2-4-6-21/h2-10,12,15,20,24,26,34,41H,11,13-14,16-19H2,1H3/t24-,26+,30?/m0/s1.

What are the key properties of 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 577.63 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,3-difluoro-4-hydroxy-1-[(3S,4S)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).