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

C26H33FN6O — CID 171480478

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H33FN6O/c1-6-20-15-33(23-13-25(34)30(5)24-16-31(11-10-28)29-26(23)24)21(7-2)14-32(20)18(4)22-9-8-19(27)12-17(22)3/h8-9,12-13,16,18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1
InChIKeyPRUXGJYJYRSSAY-HBYOEVMUSA-N
MW464.59 g/mol
LogP4.15
Rot. Bonds6

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480478) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480478
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H33FN6O/c1-6-20-15-33(23-13-25(34)30(5)24-16-31(11-10-28)29-26(23)24)21(7-2)14-32(20)18(4)22-9-8-19(27)12-17(22)3/h8-9,12-13,16,18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1
InChIKeyPRUXGJYJYRSSAY-HBYOEVMUSA-N
XLogP4.15
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.15
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)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480478) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(F)cc2C)[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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is PRUXGJYJYRSSAY-HBYOEVMUSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-6-20-15-33(23-13-25(34)30(5)24-16-31(11-10-28)29-26(23)24)21(7-2)14-32(20)18(4)22-9-8-19(27)12-17(22)3/h8-9,12-13,16,18,20-21H,6-7,11,14-15H2,1-5H3/t18?,20-,21+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 464.59 g/mol, XLogP of 4.15, 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-fluoro-2-methylphenyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).