[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-amino-3-methylpentanoate;hydrochloride

C36H40ClF4N7O2 — CID 139533077

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-amino-3-methylpentanoate;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)C(C)CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C36H39F4N7O2.ClH/c1-5-20(4)30(41)34(48)49-19-23-15-27(37)29(25-11-13-42-31(23)25)33-26-18-46(35-43-16-24(17-44-35)36(38,39)40)14-12-28(26)45-47(33)32-21(6-2)9-8-10-22(32)7-3;/h8-11,13,15-17,20,30,42H,5-7,12,14,18-19,41H2,1-4H3;1H/t20?,30-;/m0./s1
InChIKeyIFEXYIMKJMSBBT-MBMOAQRLSA-N
MW714.21 g/mol
LogP7.49
Rot. Bonds10

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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;hydrochloride (PubChem CID 139533077) has the molecular formula C36H40ClF4N7O2 and a molecular weight of 714.21 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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;hydrochloride
PubChem CID139533077
Molecular FormulaC36H40ClF4N7O2
Molecular Weight714.21 g/mol
Exact Mass713.29
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-amino-3-methylpentanoate;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)C(C)CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.Cl
InChIInChI=1S/C36H39F4N7O2.ClH/c1-5-20(4)30(41)34(48)49-19-23-15-27(37)29(25-11-13-42-31(23)25)33-26-18-46(35-43-16-24(17-44-35)36(38,39)40)14-12-28(26)45-47(33)32-21(6-2)9-8-10-22(32)7-3;/h8-11,13,15-17,20,30,42H,5-7,12,14,18-19,41H2,1-4H3;1H/t20?,30-;/m0./s1
InChIKeyIFEXYIMKJMSBBT-MBMOAQRLSA-N
XLogP7.49
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 57.49
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-amino-3-methylpentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;hydrochloride (CID 139533077) 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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)C(C)CC)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-amino-3-methylpentanoate;hydrochloride?
The InChIKey is IFEXYIMKJMSBBT-MBMOAQRLSA-N. The full InChI is InChI=1S/C36H39F4N7O2.ClH/c1-5-20(4)30(41)34(48)49-19-23-15-27(37)29(25-11-13-42-31(23)25)33-26-18-46(35-43-16-24(17-44-35)36(38,39)40)14-12-28(26)45-47(33)32-21(6-2)9-8-10-22(32)7-3;/h8-11,13,15-17,20,30,42H,5-7,12,14,18-19,41H2,1-4H3;1H/t20?,30-;/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-amino-3-methylpentanoate;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-amino-3-methylpentanoate;hydrochloride has a molecular weight of 714.21 g/mol, XLogP of 7.49, 10 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-amino-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 139533077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).