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

C24H27F3N6O2 — CID 171480392

IUPAC2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1OC(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H27F3N6O2/c1-14-12-33(19-10-22(34)30(4)20-13-31(8-7-28)29-23(19)20)15(2)11-32(14)16(3)18-6-5-17(25)9-21(18)35-24(26)27/h5-6,9-10,13-16,24H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyPVPHFSGGVUZAHV-YSPPHNQVSA-N
MW488.51 g/mol
LogP3.66
Rot. Bonds6

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

2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480392) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480392
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1OC(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H27F3N6O2/c1-14-12-33(19-10-22(34)30(4)20-13-31(8-7-28)29-23(19)20)15(2)11-32(14)16(3)18-6-5-17(25)9-21(18)35-24(26)27/h5-6,9-10,13-16,24H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyPVPHFSGGVUZAHV-YSPPHNQVSA-N
XLogP3.66
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480392) is 2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-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-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc(F)cc1OC(F)F)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-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is PVPHFSGGVUZAHV-YSPPHNQVSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-12-33(19-10-22(34)30(4)20-13-31(8-7-28)29-23(19)20)15(2)11-32(14)16(3)18-6-5-17(25)9-21(18)35-24(26)27/h5-6,9-10,13-16,24H,8,11-12H2,1-4H3/t14-,15+,16?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 488.51 g/mol, XLogP of 3.66, 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-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).