2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C27H31F2N7O — CID 171480427

IUPAC2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC=C(F)F)nc45)C[C@H]3C)cc2n1
InChIInChI=1S/C27H31F2N7O/c1-16-12-30-21-7-6-20(10-22(21)31-16)19(4)35-13-18(3)36(14-17(35)2)23-11-26(37)33(5)24-15-34(32-27(23)24)9-8-25(28)29/h6-8,10-12,15,17-19H,9,13-14H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyBQPPFYBPKYBIRA-QYZOEREBSA-N
MW507.59 g/mol
LogP4.43
Rot. Bonds5

About 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 171480427) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID171480427
Molecular FormulaC27H31F2N7O
Molecular Weight507.59 g/mol
Exact Mass507.26
IUPAC Name2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC=C(F)F)nc45)C[C@H]3C)cc2n1
InChIInChI=1S/C27H31F2N7O/c1-16-12-30-21-7-6-20(10-22(21)31-16)19(4)35-13-18(3)36(14-17(35)2)23-11-26(37)33(5)24-15-34(32-27(23)24)9-8-25(28)29/h6-8,10-12,15,17-19H,9,13-14H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyBQPPFYBPKYBIRA-QYZOEREBSA-N
XLogP4.43
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-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 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 171480427) is 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is Cc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC=C(F)F)nc45)C[C@H]3C)cc2n1.
What is the InChIKey of 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is BQPPFYBPKYBIRA-QYZOEREBSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-16-12-30-21-7-6-20(10-22(21)31-16)19(4)35-13-18(3)36(14-17(35)2)23-11-26(37)33(5)24-15-34(32-27(23)24)9-8-25(28)29/h6-8,10-12,15,17-19H,9,13-14H2,1-5H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 507.59 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroprop-2-enyl)-7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171480427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).