1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol

C41H49F4N13O2 — CID 177317999

About 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol

1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol (PubChem CID 177317999) has the molecular formula C41H49F4N13O2 and a molecular weight of 831.92 g/mol. Its IUPAC name is 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol
• PubChem CID: 177317999
• Molecular Formula: C41H49F4N13O2
• Molecular Weight: 831.92 g/mol
• Exact Mass: 831.41
• IUPAC Name: 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol
• SMILES: OC1CN(c2cc(N3CCNCC3)cc(Nc3cc(F)c(CC4CC4c4cnc(Nc5cc(N6CC7CC6CN7)cc(N6CC(O)C(F)(F)C6)n5)cn4)cn3)n2)CCC1F
• InChI: InChI=1S/C41H49F4N13O2/c42-30-1-4-56(20-33(30)59)39-12-26(55-5-2-46-3-6-55)10-36(53-39)51-35-14-31(43)24(15-49-35)7-23-8-29(23)32-17-50-38(18-48-32)52-37-11-27(58-19-25-9-28(58)16-47-25)13-40(54-37)57-21-34(60)41(44,45)22-57/h10-15,17-18,23,25,28-30,33-34,46-47,59-60H,1-9,16,19-22H2,(H,49,51,53)(H,50,52,54)
• InChIKey: LSWBHSRJCFBGJJ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 165.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.92
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol?

The IUPAC name of 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol (CID 177317999) is 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol.

What is the SMILES notation for 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol?

The canonical SMILES for 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol is OC1CN(c2cc(N3CCNCC3)cc(Nc3cc(F)c(CC4CC4c4cnc(Nc5cc(N6CC7CC6CN7)cc(N6CC(O)C(F)(F)C6)n5)cn4)cn3)n2)CCC1F.

What is the InChIKey of 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol?

The InChIKey is LSWBHSRJCFBGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F4N13O2/c42-30-1-4-56(20-33(30)59)39-12-26(55-5-2-46-3-6-55)10-36(53-39)51-35-14-31(43)24(15-49-35)7-23-8-29(23)32-17-50-38(18-48-32)52-37-11-27(58-19-25-9-28(58)16-47-25)13-40(54-37)57-21-34(60)41(44,45)22-57/h10-15,17-18,23,25,28-30,33-34,46-47,59-60H,1-9,16,19-22H2,(H,49,51,53)(H,50,52,54).

What are the key properties of 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol?

1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol has a molecular weight of 831.92 g/mol, XLogP of 3.32, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[[2-[5-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-2-pyridinyl]amino]pyrazin-2-yl]cyclopropyl]methyl]-4-fluoro-2-pyridinyl]amino]-4-piperazin-1-yl-2-pyridinyl]-4-fluoropiperidin-3-ol is sourced from PubChem (CID 177317999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).