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

C25H31FN6O — CID 172636867

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H31FN6O/c1-5-20-15-32(21(6-2)14-31(20)17(3)18-7-9-19(26)10-8-18)22-13-24(33)29(4)23-16-30(12-11-27)28-25(22)23/h7-10,13,16-17,20-21H,5-6,12,14-15H2,1-4H3/t17?,20-,21+/m1/s1
InChIKeyMRMLFXOFRQVANT-SJRAPUSDSA-N
MW450.56 g/mol
LogP3.84
Rot. Bonds6

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636867) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636867
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H31FN6O/c1-5-20-15-32(21(6-2)14-31(20)17(3)18-7-9-19(26)10-8-18)22-13-24(33)29(4)23-16-30(12-11-27)28-25(22)23/h7-10,13,16-17,20-21H,5-6,12,14-15H2,1-4H3/t17?,20-,21+/m1/s1
InChIKeyMRMLFXOFRQVANT-SJRAPUSDSA-N
XLogP3.84
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)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-[1-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636867) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(F)cc2)[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-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is MRMLFXOFRQVANT-SJRAPUSDSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-5-20-15-32(21(6-2)14-31(20)17(3)18-7-9-19(26)10-8-18)22-13-24(33)29(4)23-16-30(12-11-27)28-25(22)23/h7-10,13,16-17,20-21H,5-6,12,14-15H2,1-4H3/t17?,20-,21+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 450.56 g/mol, XLogP of 3.84, 6 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-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).