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

C27H34N8O — CID 172636865

IUPAC2-[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
SMILESCC[C@H]1CN(C(C)c2ccc3ncn(C)c3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N8O/c1-6-20-15-35(24-13-26(36)32(5)25-16-33(11-10-28)30-27(24)25)21(7-2)14-34(20)18(3)19-8-9-22-23(12-19)31(4)17-29-22/h8-9,12-13,16-18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1
InChIKeyFDGVDECXUMHUSB-HBYOEVMUSA-N
MW486.62 g/mol
LogP3.59
Rot. Bonds6

About 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

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 (PubChem CID 172636865) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172636865
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name2-[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
SMILESCC[C@H]1CN(C(C)c2ccc3ncn(C)c3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H34N8O/c1-6-20-15-35(24-13-26(36)32(5)25-16-33(11-10-28)30-27(24)25)21(7-2)14-34(20)18(3)19-8-9-22-23(12-19)31(4)17-29-22/h8-9,12-13,16-18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1
InChIKeyFDGVDECXUMHUSB-HBYOEVMUSA-N
XLogP3.59
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480154
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-methyl-2-oxo-3-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636905
2-[7-[(2S,5R)-4-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 178185184
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,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 177310007
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-[(1S)-1-[3-methyl-4-(oxetan-3-yloxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 178185169
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636960
2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
CID 172637040
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN(C(C)c2ccc3ncn(C)c3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 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?
The InChIKey is FDGVDECXUMHUSB-HBYOEVMUSA-N. The full InChI is InChI=1S/C27H34N8O/c1-6-20-15-35(24-13-26(36)32(5)25-16-33(11-10-28)30-27(24)25)21(7-2)14-34(20)18(3)19-8-9-22-23(12-19)31(4)17-29-22/h8-9,12-13,16-18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.62 g/mol, XLogP of 3.59, 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-[1-(3-methylbenzimidazol-5-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).