1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C22H31F2N5O — CID 57420731

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESO=C(CN1CCc2nc(N3CCC(F)(F)C3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C22H31F2N5O/c23-22(24)7-9-29(16-22)20-5-4-17-14-26(8-6-19(17)25-20)15-21(30)28-12-10-27(11-13-28)18-2-1-3-18/h4-5,18H,1-3,6-16H2
InChIKeyKZYZCILXPZUBKZ-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.98
Rot. Bonds4

About 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 57420731) has the molecular formula C22H31F2N5O and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID57420731
Molecular FormulaC22H31F2N5O
Molecular Weight419.52 g/mol
Exact Mass419.25
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESO=C(CN1CCc2nc(N3CCC(F)(F)C3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C22H31F2N5O/c23-22(24)7-9-29(16-22)20-5-4-17-14-26(8-6-19(17)25-20)15-21(30)28-12-10-27(11-13-28)18-2-1-3-18/h4-5,18H,1-3,6-16H2
InChIKeyKZYZCILXPZUBKZ-UHFFFAOYSA-N
XLogP1.98
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 57420731) is 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is O=C(CN1CCc2nc(N3CCC(F)(F)C3)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is KZYZCILXPZUBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O/c23-22(24)7-9-29(16-22)20-5-4-17-14-26(8-6-19(17)25-20)15-21(30)28-12-10-27(11-13-28)18-2-1-3-18/h4-5,18H,1-3,6-16H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-(3,3-difluoropyrrolidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 57420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).