[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,3S)-2-amino-3-methylpentanoate

C36H39F4N7O2 — CID 139543380

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,3S)-2-amino-3-methylpentanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)[C@@H](C)CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H39F4N7O2/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/t20-,30-/m0/s1
InChIKeyGHFKTSJVNCYOKE-WRGVRERRSA-N
MW677.75 g/mol
LogP7.07
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,3S)-2-amino-3-methylpentanoate

[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,3S)-2-amino-3-methylpentanoate (PubChem CID 139543380) has the molecular formula C36H39F4N7O2 and a molecular weight of 677.75 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,3S)-2-amino-3-methylpentanoate.

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,3S)-2-amino-3-methylpentanoate
PubChem CID139543380
Molecular FormulaC36H39F4N7O2
Molecular Weight677.75 g/mol
Exact Mass677.31
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,3S)-2-amino-3-methylpentanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)[C@@H](C)CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H39F4N7O2/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/t20-,30-/m0/s1
InChIKeyGHFKTSJVNCYOKE-WRGVRERRSA-N
XLogP7.07
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 57.07
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,3S)-2-amino-3-methylpentanoate 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,3S)-2-amino-3-methylpentanoate?
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,3S)-2-amino-3-methylpentanoate (CID 139543380) 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,3S)-2-amino-3-methylpentanoate.
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,3S)-2-amino-3-methylpentanoate?
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,3S)-2-amino-3-methylpentanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)[C@@H](C)CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
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,3S)-2-amino-3-methylpentanoate?
The InChIKey is GHFKTSJVNCYOKE-WRGVRERRSA-N. The full InChI is InChI=1S/C36H39F4N7O2/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/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,3S)-2-amino-3-methylpentanoate?
[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,3S)-2-amino-3-methylpentanoate has a molecular weight of 677.75 g/mol, XLogP of 7.07, 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,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 139543380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).