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

C27H29F2N7O — CID 170794119

IUPAC1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCCn1cc(-c2nc3cnc(C(=O)C(C)C)cc3nc2N2CCN(Cc3ccc(F)cc3F)CC2)cn1
InChIInChI=1S/C27H29F2N7O/c1-4-36-16-19(13-31-36)25-27(33-22-12-23(26(37)17(2)3)30-14-24(22)32-25)35-9-7-34(8-10-35)15-18-5-6-20(28)11-21(18)29/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3
InChIKeyRHISYBCSHCTYLU-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.35
Rot. Bonds7

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

1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one (PubChem CID 170794119) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
PubChem CID170794119
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCCn1cc(-c2nc3cnc(C(=O)C(C)C)cc3nc2N2CCN(Cc3ccc(F)cc3F)CC2)cn1
InChIInChI=1S/C27H29F2N7O/c1-4-36-16-19(13-31-36)25-27(33-22-12-23(26(37)17(2)3)30-14-24(22)32-25)35-9-7-34(8-10-35)15-18-5-6-20(28)11-21(18)29/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3
InChIKeyRHISYBCSHCTYLU-UHFFFAOYSA-N
XLogP4.35
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one (CID 170794119) is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one is CCn1cc(-c2nc3cnc(C(=O)C(C)C)cc3nc2N2CCN(Cc3ccc(F)cc3F)CC2)cn1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
The InChIKey is RHISYBCSHCTYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-4-36-16-19(13-31-36)25-27(33-22-12-23(26(37)17(2)3)30-14-24(22)32-25)35-9-7-34(8-10-35)15-18-5-6-20(28)11-21(18)29/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3.
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one?
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one has a molecular weight of 505.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).