[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

C36H38F4N8O3 — CID 139533062

IUPAC[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)[C@H](C)N)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H38F4N8O3/c1-5-21-8-7-9-22(6-2)31(21)48-32(26-17-47(13-11-28(26)46-48)35-43-15-24(16-44-35)36(38,39)40)29-25-10-12-42-30(25)23(14-27(29)37)18-51-34(50)20(4)45-33(49)19(3)41/h7-10,12,14-16,19-20,42H,5-6,11,13,17-18,41H2,1-4H3,(H,45,49)/t19-,20-/m0/s1
InChIKeyHVRUTAAMGCGPLA-PMACEKPBSA-N
MW706.75 g/mol
LogP5.55
Rot. Bonds10

About [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (PubChem CID 139533062) has the molecular formula C36H38F4N8O3 and a molecular weight of 706.75 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
PubChem CID139533062
Molecular FormulaC36H38F4N8O3
Molecular Weight706.75 g/mol
Exact Mass706.30
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)[C@H](C)N)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H38F4N8O3/c1-5-21-8-7-9-22(6-2)31(21)48-32(26-17-47(13-11-28(26)46-48)35-43-15-24(16-44-35)36(38,39)40)29-25-10-12-42-30(25)23(14-27(29)37)18-51-34(50)20(4)45-33(49)19(3)41/h7-10,12,14-16,19-20,42H,5-6,11,13,17-18,41H2,1-4H3,(H,45,49)/t19-,20-/m0/s1
InChIKeyHVRUTAAMGCGPLA-PMACEKPBSA-N
XLogP5.55
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate 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 [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (CID 139533062) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)NC(=O)[C@H](C)N)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The InChIKey is HVRUTAAMGCGPLA-PMACEKPBSA-N. The full InChI is InChI=1S/C36H38F4N8O3/c1-5-21-8-7-9-22(6-2)31(21)48-32(26-17-47(13-11-28(26)46-48)35-43-15-24(16-44-35)36(38,39)40)29-25-10-12-42-30(25)23(14-27(29)37)18-51-34(50)20(4)45-33(49)19(3)41/h7-10,12,14-16,19-20,42H,5-6,11,13,17-18,41H2,1-4H3,(H,45,49)/t19-,20-/m0/s1.
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate has a molecular weight of 706.75 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is sourced from PubChem (CID 139533062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).