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

C27H34N6O — CID 172636949

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H]2CCCc3ccccc32)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N6O/c1-4-20-17-33(24-15-26(34)30(3)25-18-31(14-13-28)29-27(24)25)21(5-2)16-32(20)23-12-8-10-19-9-6-7-11-22(19)23/h6-7,9,11,15,18,20-21,23H,4-5,8,10,12,14,16-17H2,1-3H3/t20-,21+,23-/m1/s1
InChIKeyOQIUXZNURWCXBQ-FUPPJEDESA-N
MW458.61 g/mol
LogP4.02
Rot. Bonds5

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

2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636949) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636949
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H]2CCCc3ccccc32)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N6O/c1-4-20-17-33(24-15-26(34)30(3)25-18-31(14-13-28)29-27(24)25)21(5-2)16-32(20)23-12-8-10-19-9-6-7-11-22(19)23/h6-7,9,11,15,18,20-21,23H,4-5,8,10,12,14,16-17H2,1-3H3/t20-,21+,23-/m1/s1
InChIKeyOQIUXZNURWCXBQ-FUPPJEDESA-N
XLogP4.02
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636950
2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636938
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(3-methylbenzimidazol-5-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636865
2-[7-[(2S,5R)-4-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637122
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 177310026
2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480428
3-ethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2,5-dione
CID 64968921
2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
CID 178185283
7-[(2S,5R)-2,5-diethylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171479917
8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466609
5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480111

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636949) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@@H]2CCCc3ccccc32)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is OQIUXZNURWCXBQ-FUPPJEDESA-N. The full InChI is InChI=1S/C27H34N6O/c1-4-20-17-33(24-15-26(34)30(3)25-18-31(14-13-28)29-27(24)25)21(5-2)16-32(20)23-12-8-10-19-9-6-7-11-22(19)23/h6-7,9,11,15,18,20-21,23H,4-5,8,10,12,14,16-17H2,1-3H3/t20-,21+,23-/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 458.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).