1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

C30H35F2N7O4 — CID 129055608

IUPAC1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(COc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C30H35F2N7O4/c31-30(32)43-26-4-1-22(17-21(26)20-42-24-3-6-28(35-19-24)37-11-8-33-9-12-37)39-10-7-25(29(39)41)36-13-15-38(16-14-36)27-5-2-23(40)18-34-27/h1-6,17-19,25,30,33,40H,7-16,20H2
InChIKeyASHMXDXXYAYBBQ-UHFFFAOYSA-N
MW595.65 g/mol
LogP2.70
Rot. Bonds9

About 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 129055608) has the molecular formula C30H35F2N7O4 and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID129055608
Molecular FormulaC30H35F2N7O4
Molecular Weight595.65 g/mol
Exact Mass595.27
IUPAC Name1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(COc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C30H35F2N7O4/c31-30(32)43-26-4-1-22(17-21(26)20-42-24-3-6-28(35-19-24)37-11-8-33-9-12-37)39-10-7-25(29(39)41)36-13-15-38(16-14-36)27-5-2-23(40)18-34-27/h1-6,17-19,25,30,33,40H,7-16,20H2
InChIKeyASHMXDXXYAYBBQ-UHFFFAOYSA-N
XLogP2.70
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (CID 129055608) is 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is O=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(COc2ccc(N3CCNCC3)nc2)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is ASHMXDXXYAYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O4/c31-30(32)43-26-4-1-22(17-21(26)20-42-24-3-6-28(35-19-24)37-11-8-33-9-12-37)39-10-7-25(29(39)41)36-13-15-38(16-14-36)27-5-2-23(40)18-34-27/h1-6,17-19,25,30,33,40H,7-16,20H2.
What are the key properties of 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 595.65 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-[(6-piperazin-1-yl-3-pyridinyl)oxymethyl]phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129055608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).