1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol

C43H49F7N12O — CID 177318067

About 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol

1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol (PubChem CID 177318067) has the molecular formula C43H49F7N12O and a molecular weight of 882.93 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol
• PubChem CID: 177318067
• Molecular Formula: C43H49F7N12O
• Molecular Weight: 882.93 g/mol
• Exact Mass: 882.40
• IUPAC Name: 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol
• SMILES: OC1CCCN(c2cc(Nc3cnc(C4CC4C4CC4c4cnc(Nc5cc(N6CCNCC6)cc(N6CCC(F)(F)C6)n5)cc4C(F)(F)F)cn3)nc(N3CCC(F)(F)C3)c2)C1
• InChI: InChI=1S/C43H49F7N12O/c44-41(45)3-8-61(23-41)39-14-25(59-10-5-51-6-11-59)12-36(57-39)55-35-18-33(43(48,49)50)32(19-53-35)30-16-28(30)29-17-31(29)34-20-54-38(21-52-34)56-37-13-26(60-7-1-2-27(63)22-60)15-40(58-37)62-9-4-42(46,47)24-62/h12-15,18-21,27-31,51,63H,1-11,16-17,22-24H2,(H,53,55,57)(H,54,56,58)
• InChIKey: ZQVSUAZYKFBSTD-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 133.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.93
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol?

The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol (CID 177318067) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol.

What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol?

The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol is OC1CCCN(c2cc(Nc3cnc(C4CC4C4CC4c4cnc(Nc5cc(N6CCNCC6)cc(N6CCC(F)(F)C6)n5)cc4C(F)(F)F)cn3)nc(N3CCC(F)(F)C3)c2)C1.

What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol?

The InChIKey is ZQVSUAZYKFBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F7N12O/c44-41(45)3-8-61(23-41)39-14-25(59-10-5-51-6-11-59)12-36(57-39)55-35-18-33(43(48,49)50)32(19-53-35)30-16-28(30)29-17-31(29)34-20-54-38(21-52-34)56-37-13-26(60-7-1-2-27(63)22-60)15-40(58-37)62-9-4-42(46,47)24-62/h12-15,18-21,27-31,51,63H,1-11,16-17,22-24H2,(H,53,55,57)(H,54,56,58).

What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol?

1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol has a molecular weight of 882.93 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 177318067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).