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 139533250

IUPAC3-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(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
InChIKeyWAPQWYNKHNHOFD-UHFFFAOYSA-N
MW716.14 g/mol
LogP5.92
Rot. Bonds10

About 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

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 139533250) has the molecular formula C34H34ClF4N7O4 and a molecular weight of 716.14 g/mol. Its IUPAC name is 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 Name3-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 CID139533250
Molecular FormulaC34H34ClF4N7O4
Molecular Weight716.14 g/mol
Exact Mass715.23
IUPAC Name3-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(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
InChIKeyWAPQWYNKHNHOFD-UHFFFAOYSA-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 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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Related Compounds

CID 137352634
CID 137352634
CID 137352699
CID 137352699
CID 137353061
CID 137353061
CID 137353069
CID 137353069
CID 137353237
CID 137353237
CID 137353312
CID 137353312
CID 137365118
CID 137365118
CID 139533061
CID 139533061
CID 139533062
CID 139533062
CID 139533064
CID 139533064
CID 139533074
CID 139533074
CID 139533075
CID 139533075

Frequently Asked Questions

What is the IUPAC name of 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 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 139533250) is 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 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 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(N)CC(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 139533250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).