2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C25H30F2N6O — CID 172636886

IUPAC2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2c(F)cccc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F2N6O/c1-5-17-14-33(21-12-23(34)30(4)22-15-31(11-10-28)29-25(21)22)18(6-2)13-32(17)16(3)24-19(26)8-7-9-20(24)27/h7-9,12,15-18H,5-6,11,13-14H2,1-4H3/t16?,17-,18+/m1/s1
InChIKeyIHGCMVCTEUDZHB-RWZMTBSZSA-N
MW468.55 g/mol
LogP3.98
Rot. Bonds6

About 2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636886) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(2,6-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-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636886
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2c(F)cccc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C25H30F2N6O/c1-5-17-14-33(21-12-23(34)30(4)22-15-31(11-10-28)29-25(21)22)18(6-2)13-32(17)16(3)24-19(26)8-7-9-20(24)27/h7-9,12,15-18H,5-6,11,13-14H2,1-4H3/t16?,17-,18+/m1/s1
InChIKeyIHGCMVCTEUDZHB-RWZMTBSZSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[1-(2,6-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-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636886) is 2-[7-[(2S,5R)-4-[1-(2,6-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-[1-(2,6-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-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2c(F)cccc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is IHGCMVCTEUDZHB-RWZMTBSZSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-5-17-14-33(21-12-23(34)30(4)22-15-31(11-10-28)29-25(21)22)18(6-2)13-32(17)16(3)24-19(26)8-7-9-20(24)27/h7-9,12,15-18H,5-6,11,13-14H2,1-4H3/t16?,17-,18+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(2,6-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-[1-(2,6-difluorophenyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).