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

C22H26FN7O — CID 172636833

IUPAC2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cn1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C22H26FN7O/c1-14-12-30(15(2)11-29(14)16(3)18-6-5-17(23)10-25-18)19-9-21(31)27(4)20-13-28(8-7-24)26-22(19)20/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyUVTPRPUGXROKLE-YSPPHNQVSA-N
MW423.50 g/mol
LogP2.45
Rot. Bonds4

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

2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636833) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636833
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cn1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C22H26FN7O/c1-14-12-30(15(2)11-29(14)16(3)18-6-5-17(23)10-25-18)19-9-21(31)27(4)20-13-28(8-7-24)26-22(19)20/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyUVTPRPUGXROKLE-YSPPHNQVSA-N
XLogP2.45
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.45
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)-4-[1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636833) is 2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc(F)cn1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is UVTPRPUGXROKLE-YSPPHNQVSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-14-12-30(15(2)11-29(14)16(3)18-6-5-17(23)10-25-18)19-9-21(31)27(4)20-13-28(8-7-24)26-22(19)20/h5-6,9-10,13-16H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 423.50 g/mol, XLogP of 2.45, 4 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-(5-fluoro-2-pyridinyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).