3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one

C26H26F4N6O3 — CID 121435926

About 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 121435926) has the molecular formula C26H26F4N6O3 and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 121435926
• Molecular Formula: C26H26F4N6O3
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C(F)F)n4ccc(F)n4)CC3)cnc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H26F4N6O3/c1-16-12-19-24(36(16)18-4-2-17(27)3-5-18)31-15-34(25(19)38)14-26(39)7-10-33(11-8-26)22(37)13-20(23(29)30)35-9-6-21(28)32-35/h2-6,9,12,15,20,23,39H,7-8,10-11,13-14H2,1H3/t20-/m0/s1
• InChIKey: KLPWPPHNJNYJTI-FQEVSTJZSA-N
• XLogP: 3.22
• TPSA: 98.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 121435926) is 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C(F)F)n4ccc(F)n4)CC3)cnc2n1-c1ccc(F)cc1.

What is the InChIKey of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is KLPWPPHNJNYJTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26F4N6O3/c1-16-12-19-24(36(16)18-4-2-17(27)3-5-18)31-15-34(25(19)38)14-26(39)7-10-33(11-8-26)22(37)13-20(23(29)30)35-9-6-21(28)32-35/h2-6,9,12,15,20,23,39H,7-8,10-11,13-14H2,1H3/t20-/m0/s1.

What are the key properties of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 546.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121435926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).