(4S)-4-amino-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

C35H36ClF4N7O4 — CID 139533225

IUPAC(4S)-4-amino-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)[C@@H](N)CCC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C35H35F4N7O4.ClH/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-33(49)26(40)8-9-28(47)48;/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,47,48);1H/t26-;/m0./s1
InChIKeyZSZGBMGDQLZOQF-SNYZSRNZSA-N
MW730.16 g/mol
LogP6.31
Rot. Bonds11

About (4S)-4-amino-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

(4S)-4-amino-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 139533225) has the molecular formula C35H36ClF4N7O4 and a molecular weight of 730.16 g/mol. Its IUPAC name is (4S)-4-amino-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(4S)-4-amino-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 CID139533225
Molecular FormulaC35H36ClF4N7O4
Molecular Weight730.16 g/mol
Exact Mass729.25
IUPAC Name(4S)-4-amino-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)[C@@H](N)CCC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C35H35F4N7O4.ClH/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-33(49)26(40)8-9-28(47)48;/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,47,48);1H/t26-;/m0./s1
InChIKeyZSZGBMGDQLZOQF-SNYZSRNZSA-N
XLogP6.31
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.16
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-4-amino-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 (4S)-4-amino-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 (4S)-4-amino-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 139533225) is (4S)-4-amino-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 (4S)-4-amino-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 (4S)-4-amino-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)[C@@H](N)CCC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl.
What is the InChIKey of (4S)-4-amino-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 ZSZGBMGDQLZOQF-SNYZSRNZSA-N. The full InChI is InChI=1S/C35H35F4N7O4.ClH/c1-3-19-6-5-7-20(4-2)31(19)46-32(24-17-45(13-11-27(24)44-46)34-42-15-22(16-43-34)35(37,38)39)29-23-10-12-41-30(23)21(14-25(29)36)18-50-33(49)26(40)8-9-28(47)48;/h5-7,10,12,14-16,26,41H,3-4,8-9,11,13,17-18,40H2,1-2H3,(H,47,48);1H/t26-;/m0./s1.
What are the key properties of (4S)-4-amino-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?
(4S)-4-amino-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 730.16 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-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 139533225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).