2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H32N8O — CID 178185221

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2ccc3nccn3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H32N8O/c1-5-20-16-34(22-13-25(35)30(4)23-17-32(11-9-27)29-26(22)23)21(6-2)15-33(20)18(3)19-7-8-24-28-10-12-31(24)14-19/h7-8,10,12-14,17-18,20-21H,5-6,11,15-16H2,1-4H3/t18-,20+,21-/m0/s1
InChIKeyMNHYMFJPFDFDIT-TYPHKJRUSA-N
MW472.60 g/mol
LogP3.35
Rot. Bonds6

About 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 178185221) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID178185221
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2ccc3nccn3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H32N8O/c1-5-20-16-34(22-13-25(35)30(4)23-17-32(11-9-27)29-26(22)23)21(6-2)15-33(20)18(3)19-7-8-24-28-10-12-31(24)14-19/h7-8,10,12-14,17-18,20-21H,5-6,11,15-16H2,1-4H3/t18-,20+,21-/m0/s1
InChIKeyMNHYMFJPFDFDIT-TYPHKJRUSA-N
XLogP3.35
TPSA87.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-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)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 178185221) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@@H](C)c2ccc3nccn3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is MNHYMFJPFDFDIT-TYPHKJRUSA-N. The full InChI is InChI=1S/C26H32N8O/c1-5-20-16-34(22-13-25(35)30(4)23-17-32(11-9-27)29-26(22)23)21(6-2)15-33(20)18(3)19-7-8-24-28-10-12-31(24)14-19/h7-8,10,12-14,17-18,20-21H,5-6,11,15-16H2,1-4H3/t18-,20+,21-/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 472.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 178185221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).