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

C25H31FN6O2 — CID 172636830

IUPAC2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCOCc1cc(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4cn(CC#N)nc34)C[C@H]2C)ccc1F
InChIInChI=1S/C25H31FN6O2/c1-16-13-32(22-11-24(33)29(4)23-14-30(9-8-27)28-25(22)23)17(2)12-31(16)18(3)19-6-7-21(26)20(10-19)15-34-5/h6-7,10-11,14,16-18H,9,12-13,15H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyKFRHFEXGUFVKRF-DVKDBIPTSA-N
MW466.56 g/mol
LogP3.20
Rot. Bonds6

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

2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636830) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636830
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCOCc1cc(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4cn(CC#N)nc34)C[C@H]2C)ccc1F
InChIInChI=1S/C25H31FN6O2/c1-16-13-32(22-11-24(33)29(4)23-14-30(9-8-27)28-25(22)23)17(2)12-31(16)18(3)19-6-7-21(26)20(10-19)15-34-5/h6-7,10-11,14,16-18H,9,12-13,15H2,1-5H3/t16-,17+,18?/m1/s1
InChIKeyKFRHFEXGUFVKRF-DVKDBIPTSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-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-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636830) is 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-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-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is COCc1cc(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4cn(CC#N)nc34)C[C@H]2C)ccc1F.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is KFRHFEXGUFVKRF-DVKDBIPTSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16-13-32(22-11-24(33)29(4)23-14-30(9-8-27)28-25(22)23)17(2)12-31(16)18(3)19-6-7-21(26)20(10-19)15-34-5/h6-7,10-11,14,16-18H,9,12-13,15H2,1-5H3/t16-,17+,18?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 466.56 g/mol, XLogP of 3.20, 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)-4-[1-[4-fluoro-3-(methoxymethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).