[3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C27H26F3N7O2 — CID 58057870

About [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 58057870) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 58057870
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3ncc(F)cn3)CC2)c(F)c1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C27H26F3N7O2/c28-18-11-31-27(32-12-18)35-6-3-19(4-7-35)37-14-22(30)24-23(33-15-34-25(24)37)10-16-1-2-17(9-21(16)29)26(39)36-8-5-20(38)13-36/h1-2,9,11-12,14-15,19-20,38H,3-8,10,13H2/t20-/m1/s1
• InChIKey: GYMMQHILAHADCQ-HXUWFJFHSA-N
• XLogP: 3.28
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 58057870) is [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3ncc(F)cn3)CC2)c(F)c1)N1CC[C@@H](O)C1.

What is the InChIKey of [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is GYMMQHILAHADCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c28-18-11-31-27(32-12-18)35-6-3-19(4-7-35)37-14-22(30)24-23(33-15-34-25(24)37)10-16-1-2-17(9-21(16)29)26(39)36-8-5-20(38)13-36/h1-2,9,11-12,14-15,19-20,38H,3-8,10,13H2/t20-/m1/s1.

What are the key properties of [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

[3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 537.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 58057870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).