(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride

C34H34ClF4N7O4 — CID 139533247

IUPAC(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C34H33F4N7O4.ClH/c1-3-18-6-5-7-19(4-2)30(18)45-31(23-16-44(11-9-26(23)43-45)33-41-14-21(15-42-33)34(36,37)38)28-22-8-10-40-29(22)20(12-24(28)35)17-49-32(48)25(39)13-27(46)47;/h5-8,10,12,14-15,25,40H,3-4,9,11,13,16-17,39H2,1-2H3,(H,46,47);1H/t25-;/m0./s1
InChIKeyWAPQWYNKHNHOFD-UQIIZPHYSA-N
MW716.14 g/mol
LogP5.92
Rot. Bonds10

About (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride

(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride (PubChem CID 139533247) has the molecular formula C34H34ClF4N7O4 and a molecular weight of 716.14 g/mol. Its IUPAC name is (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride
PubChem CID139533247
Molecular FormulaC34H34ClF4N7O4
Molecular Weight716.14 g/mol
Exact Mass715.23
IUPAC Name(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C34H33F4N7O4.ClH/c1-3-18-6-5-7-19(4-2)30(18)45-31(23-16-44(11-9-26(23)43-45)33-41-14-21(15-42-33)34(36,37)38)28-22-8-10-40-29(22)20(12-24(28)35)17-49-32(48)25(39)13-27(46)47;/h5-8,10,12,14-15,25,40H,3-4,9,11,13,16-17,39H2,1-2H3,(H,46,47);1H/t25-;/m0./s1
InChIKeyWAPQWYNKHNHOFD-UQIIZPHYSA-N
XLogP5.92
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride (CID 139533247) is (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl.
What is the InChIKey of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride?
The InChIKey is WAPQWYNKHNHOFD-UQIIZPHYSA-N. The full InChI is InChI=1S/C34H33F4N7O4.ClH/c1-3-18-6-5-7-19(4-2)30(18)45-31(23-16-44(11-9-26(23)43-45)33-41-14-21(15-42-33)34(36,37)38)28-22-8-10-40-29(22)20(12-24(28)35)17-49-32(48)25(39)13-27(46)47;/h5-8,10,12,14-15,25,40H,3-4,9,11,13,16-17,39H2,1-2H3,(H,46,47);1H/t25-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride?
(3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride has a molecular weight of 716.14 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[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]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 139533247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).