1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C24H30F2N6O2 — CID 118159198

IUPAC1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
InChIInChI=1S/C24H30F2N6O2/c1-16(33)32-6-4-21-22(14-32)28-23(27-19-5-11-34-15-19)24(29-21)31-9-7-30(8-10-31)13-17-2-3-18(25)12-20(17)26/h2-3,12,19H,4-11,13-15H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyDDOBOIJPLXJEPX-IBGZPJMESA-N
MW472.54 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159198) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159198
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
InChIInChI=1S/C24H30F2N6O2/c1-16(33)32-6-4-21-22(14-32)28-23(27-19-5-11-34-15-19)24(29-21)31-9-7-30(8-10-31)13-17-2-3-18(25)12-20(17)26/h2-3,12,19H,4-11,13-15H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyDDOBOIJPLXJEPX-IBGZPJMESA-N
XLogP2.18
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159198) is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is DDOBOIJPLXJEPX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-16(33)32-6-4-21-22(14-32)28-23(27-19-5-11-34-15-19)24(29-21)31-9-7-30(8-10-31)13-17-2-3-18(25)12-20(17)26/h2-3,12,19H,4-11,13-15H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 472.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).