2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C25H26F2N8O — CID 171480481

IUPAC2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F
InChIInChI=1S/C25H26F2N8O/c1-15-13-35(24(25(26)27)17-4-5-18-19(10-17)30-8-7-29-18)16(2)12-34(15)20-11-22(36)32(3)21-14-33(9-6-28)31-23(20)21/h4-5,7-8,10-11,14-16,24-25H,9,12-13H2,1-3H3/t15-,16+,24?/m0/s1
InChIKeyHBTIVROADPLYPF-CAFRZEFWSA-N
MW492.53 g/mol
LogP3.11
Rot. Bonds5

About 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480481) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480481
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F
InChIInChI=1S/C25H26F2N8O/c1-15-13-35(24(25(26)27)17-4-5-18-19(10-17)30-8-7-29-18)16(2)12-34(15)20-11-22(36)32(3)21-14-33(9-6-28)31-23(20)21/h4-5,7-8,10-11,14-16,24-25H,9,12-13H2,1-3H3/t15-,16+,24?/m0/s1
InChIKeyHBTIVROADPLYPF-CAFRZEFWSA-N
XLogP3.11
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480481) is 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F.
What is the InChIKey of 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is HBTIVROADPLYPF-CAFRZEFWSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-15-13-35(24(25(26)27)17-4-5-18-19(10-17)30-8-7-29-18)16(2)12-34(15)20-11-22(36)32(3)21-14-33(9-6-28)31-23(20)21/h4-5,7-8,10-11,14-16,24-25H,9,12-13H2,1-3H3/t15-,16+,24?/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 492.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).