2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C29H35F3N8O — CID 172637020

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H35F3N8O/c1-6-20-16-40(24-14-26(41)36(5)25-17-37(12-11-33)35-27(24)25)21(7-2)15-39(20)18(4)28-34-22-10-9-19(29(30,31)32)13-23(22)38(28)8-3/h9-10,13-14,17-18,20-21H,6-8,12,15-16H2,1-5H3/t18-,20+,21-/m0/s1
InChIKeyKGSSLOMJIBHLER-TYPHKJRUSA-N
MW568.65 g/mol
LogP5.09
Rot. Bonds7

About 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172637020) has the molecular formula C29H35F3N8O and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172637020
Molecular FormulaC29H35F3N8O
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C29H35F3N8O/c1-6-20-16-40(24-14-26(41)36(5)25-17-37(12-11-33)35-27(24)25)21(7-2)15-39(20)18(4)28-34-22-10-9-19(29(30,31)32)13-23(22)38(28)8-3/h9-10,13-14,17-18,20-21H,6-8,12,15-16H2,1-5H3/t18-,20+,21-/m0/s1
InChIKeyKGSSLOMJIBHLER-TYPHKJRUSA-N
XLogP5.09
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172637020) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is KGSSLOMJIBHLER-TYPHKJRUSA-N. The full InChI is InChI=1S/C29H35F3N8O/c1-6-20-16-40(24-14-26(41)36(5)25-17-37(12-11-33)35-27(24)25)21(7-2)15-39(20)18(4)28-34-22-10-9-19(29(30,31)32)13-23(22)38(28)8-3/h9-10,13-14,17-18,20-21H,6-8,12,15-16H2,1-5H3/t18-,20+,21-/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 568.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172637020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).