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

C26H31F3N6O2 — CID 172636972

IUPAC2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(F)cc2OC(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H31F3N6O2/c1-5-18-14-35(21-12-24(36)32(4)22-15-33(10-9-30)31-25(21)22)19(6-2)13-34(18)16(3)20-8-7-17(27)11-23(20)37-26(28)29/h7-8,11-12,15-16,18-19,26H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyZSCISTAYOZIPHK-QRQLOZEOSA-N
MW516.57 g/mol
LogP4.44
Rot. Bonds8

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

2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636972) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636972
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc(F)cc2OC(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H31F3N6O2/c1-5-18-14-35(21-12-24(36)32(4)22-15-33(10-9-30)31-25(21)22)19(6-2)13-34(18)16(3)20-8-7-17(27)11-23(20)37-26(28)29/h7-8,11-12,15-16,18-19,26H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyZSCISTAYOZIPHK-QRQLOZEOSA-N
XLogP4.44
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-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)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636972) is 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccc(F)cc2OC(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is ZSCISTAYOZIPHK-QRQLOZEOSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-5-18-14-35(21-12-24(36)32(4)22-15-33(10-9-30)31-25(21)22)19(6-2)13-34(18)16(3)20-8-7-17(27)11-23(20)37-26(28)29/h7-8,11-12,15-16,18-19,26H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 516.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).