1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one

C26H27F2N7O — CID 170794094

IUPAC1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc2nc(-c3cnn(C)c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C26H27F2N7O/c1-16(2)25(36)22-11-21-23(13-29-22)32-26(24(31-21)18-12-30-33(3)14-18)35-8-6-34(7-9-35)15-17-4-5-19(27)10-20(17)28/h4-5,10-14,16H,6-9,15H2,1-3H3
InChIKeyQBZUAFDOLMVHCJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.86
Rot. Bonds6

About 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one

1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one (PubChem CID 170794094) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
PubChem CID170794094
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc2nc(-c3cnn(C)c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C26H27F2N7O/c1-16(2)25(36)22-11-21-23(13-29-22)32-26(24(31-21)18-12-30-33(3)14-18)35-8-6-34(7-9-35)15-17-4-5-19(27)10-20(17)28/h4-5,10-14,16H,6-9,15H2,1-3H3
InChIKeyQBZUAFDOLMVHCJ-UHFFFAOYSA-N
XLogP3.86
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one (CID 170794094) is 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cc2nc(-c3cnn(C)c3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1.
What is the InChIKey of 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The InChIKey is QBZUAFDOLMVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-16(2)25(36)22-11-21-23(13-29-22)32-26(24(31-21)18-12-30-33(3)14-18)35-8-6-34(7-9-35)15-17-4-5-19(27)10-20(17)28/h4-5,10-14,16H,6-9,15H2,1-3H3.
What are the key properties of 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one has a molecular weight of 491.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170794094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).