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

C29H38N6O3 — CID 178185169

IUPAC2-[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
SMILESCC[C@H]1CN([C@@H](C)c2ccc(OC3COC3)c(C)c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H38N6O3/c1-6-22-15-35(25-13-28(36)32(5)26-16-33(11-10-30)31-29(25)26)23(7-2)14-34(22)20(4)21-8-9-27(19(3)12-21)38-24-17-37-18-24/h8-9,12-13,16,20,22-24H,6-7,11,14-15,17-18H2,1-5H3/t20-,22+,23-/m0/s1
InChIKeyCSTKZBRRVSTUGM-WWNPGLIZSA-N
MW518.66 g/mol
LogP3.79
Rot. Bonds8

About 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

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 (PubChem CID 178185169) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178185169
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name2-[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
SMILESCC[C@H]1CN([C@@H](C)c2ccc(OC3COC3)c(C)c2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H38N6O3/c1-6-22-15-35(25-13-28(36)32(5)26-16-33(11-10-30)31-29(25)26)23(7-2)14-34(22)20(4)21-8-9-27(19(3)12-21)38-24-17-37-18-24/h8-9,12-13,16,20,22-24H,6-7,11,14-15,17-18H2,1-5H3/t20-,22+,23-/m0/s1
InChIKeyCSTKZBRRVSTUGM-WWNPGLIZSA-N
XLogP3.79
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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-[3-methyl-4-(oxetan-3-yloxy)phenyl]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-[(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN([C@@H](C)c2ccc(OC3COC3)c(C)c2)[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-[3-methyl-4-(oxetan-3-yloxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is CSTKZBRRVSTUGM-WWNPGLIZSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-6-22-15-35(25-13-28(36)32(5)26-16-33(11-10-30)31-29(25)26)23(7-2)14-34(22)20(4)21-8-9-27(19(3)12-21)38-24-17-37-18-24/h8-9,12-13,16,20,22-24H,6-7,11,14-15,17-18H2,1-5H3/t20-,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.66 g/mol, XLogP of 3.79, 8 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-[3-methyl-4-(oxetan-3-yloxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 178185169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).