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

C25H30F2N6O — CID 172636940

IUPAC2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)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)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F2N6O/c1-5-18-14-33(22-12-24(34)30(4)23-15-31(10-9-28)29-25(22)23)19(6-2)13-32(18)16(3)20-8-7-17(26)11-21(20)27/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyRGINEJGBRUOJFR-QRQLOZEOSA-N
MW468.55 g/mol
LogP3.98
Rot. Bonds6

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

2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636940) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636940
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)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)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F2N6O/c1-5-18-14-33(22-12-24(34)30(4)23-15-31(10-9-28)29-25(22)23)19(6-2)13-32(18)16(3)20-8-7-17(26)11-21(20)27/h7-8,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyRGINEJGBRUOJFR-QRQLOZEOSA-N
XLogP3.98
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636940) is 2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is RGINEJGBRUOJFR-QRQLOZEOSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-5-18-14-33(22-12-24(34)30(4)23-15-31(10-9-28)29-25(22)23)19(6-2)13-32(18)16(3)20-8-7-17(26)11-21(20)27/h7-8,11-12,15-16,18-19H,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-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 468.55 g/mol, XLogP of 3.98, 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)-4-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).