[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-aminopropanoate;hydrochloride

C33H34ClF4N7O2 — CID 139533074

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-aminopropanoate;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)N)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C33H33F4N7O2.ClH/c1-4-19-7-6-8-20(5-2)29(19)44-30(27-23-9-11-39-28(23)21(13-25(27)34)17-46-31(45)18(3)38)24-16-43(12-10-26(24)42-44)32-40-14-22(15-41-32)33(35,36)37;/h6-9,11,13-15,18,39H,4-5,10,12,16-17,38H2,1-3H3;1H/t18-;/m0./s1
InChIKeyMLVHQHNJSUYOOX-FERBBOLQSA-N
MW672.13 g/mol
LogP6.47
Rot. Bonds8

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-aminopropanoate;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-aminopropanoate;hydrochloride (PubChem CID 139533074) has the molecular formula C33H34ClF4N7O2 and a molecular weight of 672.13 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-aminopropanoate;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-aminopropanoate;hydrochloride
PubChem CID139533074
Molecular FormulaC33H34ClF4N7O2
Molecular Weight672.13 g/mol
Exact Mass671.24
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-aminopropanoate;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](C)N)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C33H33F4N7O2.ClH/c1-4-19-7-6-8-20(5-2)29(19)44-30(27-23-9-11-39-28(23)21(13-25(27)34)17-46-31(45)18(3)38)24-16-43(12-10-26(24)42-44)32-40-14-22(15-41-32)33(35,36)37;/h6-9,11,13-15,18,39H,4-5,10,12,16-17,38H2,1-3H3;1H/t18-;/m0./s1
InChIKeyMLVHQHNJSUYOOX-FERBBOLQSA-N
XLogP6.47
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.13
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-aminopropanoate;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-aminopropanoate;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-aminopropanoate;hydrochloride (CID 139533074) 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-aminopropanoate;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-aminopropanoate;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-aminopropanoate;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=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-aminopropanoate;hydrochloride?
The InChIKey is MLVHQHNJSUYOOX-FERBBOLQSA-N. The full InChI is InChI=1S/C33H33F4N7O2.ClH/c1-4-19-7-6-8-20(5-2)29(19)44-30(27-23-9-11-39-28(23)21(13-25(27)34)17-46-31(45)18(3)38)24-16-43(12-10-26(24)42-44)32-40-14-22(15-41-32)33(35,36)37;/h6-9,11,13-15,18,39H,4-5,10,12,16-17,38H2,1-3H3;1H/t18-;/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-aminopropanoate;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-aminopropanoate;hydrochloride has a molecular weight of 672.13 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-aminopropanoate;hydrochloride is sourced from PubChem (CID 139533074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).