[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;hydrochloride

C36H39ClF4N8O3 — CID 139533061

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;hydrochloride
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.Cl
InChIInChI=1S/C36H38F4N8O3.ClH/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);1H/t19-,20-;/m0./s1
InChIKeyGBHXKCCFMIMPHR-FKLPMGAJSA-N
MW743.21 g/mol
LogP5.97
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;hydrochloride

[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;hydrochloride (PubChem CID 139533061) has the molecular formula C36H39ClF4N8O3 and a molecular weight of 743.21 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;hydrochloride.

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;hydrochloride
PubChem CID139533061
Molecular FormulaC36H39ClF4N8O3
Molecular Weight743.21 g/mol
Exact Mass742.28
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;hydrochloride
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.Cl
InChIInChI=1S/C36H38F4N8O3.ClH/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);1H/t19-,20-;/m0./s1
InChIKeyGBHXKCCFMIMPHR-FKLPMGAJSA-N
XLogP5.97
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.21
LogP ≤ 55.97
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 139533061) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is GBHXKCCFMIMPHR-FKLPMGAJSA-N. The full InChI is InChI=1S/C36H38F4N8O3.ClH/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);1H/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;hydrochloride?
[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;hydrochloride has a molecular weight of 743.21 g/mol, XLogP of 5.97, 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;hydrochloride is sourced from PubChem (CID 139533061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).