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

C25H28F4N6O — CID 172637032

IUPAC2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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)CN1[C@@H](C)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N6O/c1-5-18-13-34(21-11-23(36)32(4)22-14-33(9-8-30)31-24(21)22)15(2)12-35(18)16(3)19-7-6-17(26)10-20(19)25(27,28)29/h6-7,10-11,14-16,18H,5,9,12-13H2,1-4H3/t15-,16-,18+/m0/s1
InChIKeyJBZQRMYVQMBYTM-XYJFISCASA-N
MW504.53 g/mol
LogP4.47
Rot. Bonds5

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

2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172637032) has the molecular formula C25H28F4N6O and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172637032
Molecular FormulaC25H28F4N6O
Molecular Weight504.53 g/mol
Exact Mass504.23
IUPAC Name2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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)CN1[C@@H](C)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N6O/c1-5-18-13-34(21-11-23(36)32(4)22-14-33(9-8-30)31-24(21)22)15(2)12-35(18)16(3)19-7-6-17(26)10-20(19)25(27,28)29/h6-7,10-11,14-16,18H,5,9,12-13H2,1-4H3/t15-,16-,18+/m0/s1
InChIKeyJBZQRMYVQMBYTM-XYJFISCASA-N
XLogP4.47
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-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)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172637032) is 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]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)CN1[C@@H](C)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is JBZQRMYVQMBYTM-XYJFISCASA-N. The full InChI is InChI=1S/C25H28F4N6O/c1-5-18-13-34(21-11-23(36)32(4)22-14-33(9-8-30)31-24(21)22)15(2)12-35(18)16(3)19-7-6-17(26)10-20(19)25(27,28)29/h6-7,10-11,14-16,18H,5,9,12-13H2,1-4H3/t15-,16-,18+/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 504.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172637032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).