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

C23H27FN6O — CID 172637066

IUPAC2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1cccc(F)c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C23H27FN6O/c1-15-13-30(16(2)12-29(15)17(3)18-6-5-7-19(24)10-18)20-11-22(31)27(4)21-14-28(9-8-25)26-23(20)21/h5-7,10-11,14-17H,9,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyDKMKNQBLKKNHQD-GARXDOFDSA-N
MW422.51 g/mol
LogP3.06
Rot. Bonds4

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

2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172637066) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)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-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172637066
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1cccc(F)c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C23H27FN6O/c1-15-13-30(16(2)12-29(15)17(3)18-6-5-7-19(24)10-18)20-11-22(31)27(4)21-14-28(9-8-25)26-23(20)21/h5-7,10-11,14-17H,9,12-13H2,1-4H3/t15-,16+,17?/m1/s1
InChIKeyDKMKNQBLKKNHQD-GARXDOFDSA-N
XLogP3.06
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172637066) is 2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1cccc(F)c1)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-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is DKMKNQBLKKNHQD-GARXDOFDSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-15-13-30(16(2)12-29(15)17(3)18-6-5-7-19(24)10-18)20-11-22(31)27(4)21-14-28(9-8-25)26-23(20)21/h5-7,10-11,14-17H,9,12-13H2,1-4H3/t15-,16+,17?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.06, 4 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-(3-fluorophenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172637066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).