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

C26H31F3N6O2 — CID 172636883

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccccc2OC(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H31F3N6O2/c1-5-18-15-35(21-13-24(36)32(4)22-16-33(12-11-30)31-25(21)22)19(6-2)14-34(18)17(3)20-9-7-8-10-23(20)37-26(27,28)29/h7-10,13,16-19H,5-6,12,14-15H2,1-4H3/t17?,18-,19+/m1/s1
InChIKeyHNCPPMCSPDPMLW-CPSIJMPNSA-N
MW516.57 g/mol
LogP4.60
Rot. Bonds7

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636883) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)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-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636883
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccccc2OC(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H31F3N6O2/c1-5-18-15-35(21-13-24(36)32(4)22-16-33(12-11-30)31-25(21)22)19(6-2)14-34(18)17(3)20-9-7-8-10-23(20)37-26(27,28)29/h7-10,13,16-19H,5-6,12,14-15H2,1-4H3/t17?,18-,19+/m1/s1
InChIKeyHNCPPMCSPDPMLW-CPSIJMPNSA-N
XLogP4.60
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)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-[1-[2-(trifluoromethoxy)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-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636883) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)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-[1-[2-(trifluoromethoxy)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-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccccc2OC(F)(F)F)[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-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is HNCPPMCSPDPMLW-CPSIJMPNSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-5-18-15-35(21-13-24(36)32(4)22-16-33(12-11-30)31-25(21)22)19(6-2)14-34(18)17(3)20-9-7-8-10-23(20)37-26(27,28)29/h7-10,13,16-19H,5-6,12,14-15H2,1-4H3/t17?,18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 516.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[2-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).