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

C25H31FN6O2 — CID 171480283

IUPAC2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc(F)cc1OC
InChIInChI=1S/C25H31FN6O2/c1-6-19-14-31(21-12-24(33)29(4)22-15-30(10-9-27)28-25(21)22)16(2)13-32(19)17(3)20-8-7-18(26)11-23(20)34-5/h7-8,11-12,15-17,19H,6,10,13-14H2,1-5H3/t16-,17?,19+/m0/s1
InChIKeyXQZSOYRFXLKRLO-LVLJQFTKSA-N
MW466.56 g/mol
LogP3.46
Rot. Bonds6

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

2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480283) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480283
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc(F)cc1OC
InChIInChI=1S/C25H31FN6O2/c1-6-19-14-31(21-12-24(33)29(4)22-15-30(10-9-27)28-25(21)22)16(2)13-32(19)17(3)20-8-7-18(26)11-23(20)34-5/h7-8,11-12,15-17,19H,6,10,13-14H2,1-5H3/t16-,17?,19+/m0/s1
InChIKeyXQZSOYRFXLKRLO-LVLJQFTKSA-N
XLogP3.46
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480283) is 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1C(C)c1ccc(F)cc1OC.
What is the InChIKey of 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is XQZSOYRFXLKRLO-LVLJQFTKSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-6-19-14-31(21-12-24(33)29(4)22-15-30(10-9-27)28-25(21)22)16(2)13-32(19)17(3)20-8-7-18(26)11-23(20)34-5/h7-8,11-12,15-17,19H,6,10,13-14H2,1-5H3/t16-,17?,19+/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 466.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-5-ethyl-4-[1-(4-fluoro-2-methoxyphenyl)ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).