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]propan-1-one

C25H32F2N6O2 — CID 118159364

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]propan-1-one
SMILESCCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
InChIInChI=1S/C25H32F2N6O2/c1-2-23(34)33-7-5-21-22(15-33)29-24(28-19-6-12-35-16-19)25(30-21)32-10-8-31(9-11-32)14-17-3-4-18(26)13-20(17)27/h3-4,13,19H,2,5-12,14-16H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyIDGIOUPKISJVFS-IBGZPJMESA-N
MW486.57 g/mol
LogP2.57
Rot. Bonds6

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]propan-1-one

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]propan-1-one (PubChem CID 118159364) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 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]propan-1-one.

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]propan-1-one
PubChem CID118159364
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
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]propan-1-one
SMILESCCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
InChIInChI=1S/C25H32F2N6O2/c1-2-23(34)33-7-5-21-22(15-33)29-24(28-19-6-12-35-16-19)25(30-21)32-10-8-31(9-11-32)14-17-3-4-18(26)13-20(17)27/h3-4,13,19H,2,5-12,14-16H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyIDGIOUPKISJVFS-IBGZPJMESA-N
XLogP2.57
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.57
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]propan-1-one 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]propan-1-one?
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]propan-1-one (CID 118159364) 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]propan-1-one.
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]propan-1-one?
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]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is IDGIOUPKISJVFS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-2-23(34)33-7-5-21-22(15-33)29-24(28-19-6-12-35-16-19)25(30-21)32-10-8-31(9-11-32)14-17-3-4-18(26)13-20(17)27/h3-4,13,19H,2,5-12,14-16H2,1H3,(H,28,29)/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]propan-1-one?
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]propan-1-one has a molecular weight of 486.57 g/mol, XLogP of 2.57, 6 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]propan-1-one is sourced from PubChem (CID 118159364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).