(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride

C37H38ClF4N7O5 — CID 155675566

IUPAC(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CC[C@H](NC(C)=O)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C37H37F4N7O5.ClH/c1-4-21-7-6-8-22(5-2)33(21)48-34(26-18-47(14-12-28(26)46-48)36-43-16-24(17-44-36)37(39,40)41)31-25-11-13-42-32(25)23(15-27(31)38)19-53-30(50)10-9-29(35(51)52)45-20(3)49;/h6-8,11,13,15-17,29,42H,4-5,9-10,12,14,18-19H2,1-3H3,(H,45,49)(H,51,52);1H/t29-;/m0./s1
InChIKeyILGXMIHBLZGXGJ-JMAPEOGHSA-N
MW772.20 g/mol
LogP6.49
Rot. Bonds12

About (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride

(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride (PubChem CID 155675566) has the molecular formula C37H38ClF4N7O5 and a molecular weight of 772.20 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride
PubChem CID155675566
Molecular FormulaC37H38ClF4N7O5
Molecular Weight772.20 g/mol
Exact Mass771.26
IUPAC Name(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CC[C@H](NC(C)=O)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C37H37F4N7O5.ClH/c1-4-21-7-6-8-22(5-2)33(21)48-34(26-18-47(14-12-28(26)46-48)36-43-16-24(17-44-36)37(39,40)41)31-25-11-13-42-32(25)23(15-27(31)38)19-53-30(50)10-9-29(35(51)52)45-20(3)49;/h6-8,11,13,15-17,29,42H,4-5,9-10,12,14,18-19H2,1-3H3,(H,45,49)(H,51,52);1H/t29-;/m0./s1
InChIKeyILGXMIHBLZGXGJ-JMAPEOGHSA-N
XLogP6.49
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.20
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride (CID 155675566) is (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CC[C@H](NC(C)=O)C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl.
What is the InChIKey of (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride?
The InChIKey is ILGXMIHBLZGXGJ-JMAPEOGHSA-N. The full InChI is InChI=1S/C37H37F4N7O5.ClH/c1-4-21-7-6-8-22(5-2)33(21)48-34(26-18-47(14-12-28(26)46-48)36-43-16-24(17-44-36)37(39,40)41)31-25-11-13-42-32(25)23(15-27(31)38)19-53-30(50)10-9-29(35(51)52)45-20(3)49;/h6-8,11,13,15-17,29,42H,4-5,9-10,12,14,18-19H2,1-3H3,(H,45,49)(H,51,52);1H/t29-;/m0./s1.
What are the key properties of (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride?
(2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride has a molecular weight of 772.20 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-[[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]methoxy]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 155675566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).