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

C25H29F3N6O — CID 171480097

IUPAC2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(C)(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C25H29F3N6O/c1-15-13-34(21-11-23(35)31(5)22-14-32(9-8-29)30-24(21)22)16(2)12-33(15)17(3)19-7-6-18(26)10-20(19)25(4,27)28/h6-7,10-11,14-17H,9,12-13H2,1-5H3/t15-,16+,17?/m1/s1
InChIKeyMDPVPJKNCGHDGE-GARXDOFDSA-N
MW486.54 g/mol
LogP4.17
Rot. Bonds5

About 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480097) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480097
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc(F)cc1C(C)(F)F)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C25H29F3N6O/c1-15-13-34(21-11-23(35)31(5)22-14-32(9-8-29)30-24(21)22)16(2)12-33(15)17(3)19-7-6-18(26)10-20(19)25(4,27)28/h6-7,10-11,14-17H,9,12-13H2,1-5H3/t15-,16+,17?/m1/s1
InChIKeyMDPVPJKNCGHDGE-GARXDOFDSA-N
XLogP4.17
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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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Related Compounds

1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364
US10323038, Example 214
CID 135375664
1-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24790762
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 24791697
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24819302
1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56862410
1,6-Dimethyl-5-[7-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]indazol-5-yl]pyridin-2-one
CID 156019861
N-(2-fluorophenyl)-N-[4-phenyl-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]propanamide
CID 14348725
N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide
CID 14348728
1-Ethyl-5-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-3-yl]pyridin-2-one
CID 22180672
(4-Ethylpiperazin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 8078434
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
CID 24819394

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480097) is 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc(F)cc1C(C)(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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is MDPVPJKNCGHDGE-GARXDOFDSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-15-13-34(21-11-23(35)31(5)22-14-32(9-8-29)30-24(21)22)16(2)12-33(15)17(3)19-7-6-18(26)10-20(19)25(4,27)28/h6-7,10-11,14-17H,9,12-13H2,1-5H3/t15-,16+,17?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 486.54 g/mol, XLogP of 4.17, 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)-4-[1-[2-(1,1-difluoroethyl)-4-fluorophenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).