[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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate

C37H40F4N8O3 — CID 139533236

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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=O)[C@@H](N)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C37H40F4N8O3/c1-5-21-8-7-9-22(6-2)33(21)49-34(26-18-48(13-11-28(26)47-49)36-45-15-24(16-46-36)37(39,40)41)30-25-10-12-43-32(25)23(14-27(30)38)19-52-29(50)17-44-35(51)31(42)20(3)4/h7-10,12,14-16,20,31,43H,5-6,11,13,17-19,42H2,1-4H3,(H,44,51)/t31-/m0/s1
InChIKeyJZMWTDVXHGPHMV-HKBQPEDESA-N
MW720.77 g/mol
LogP5.80
Rot. Bonds11

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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate

[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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate (PubChem CID 139533236) has the molecular formula C37H40F4N8O3 and a molecular weight of 720.77 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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate.

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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
PubChem CID139533236
Molecular FormulaC37H40F4N8O3
Molecular Weight720.77 g/mol
Exact Mass720.32
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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=O)[C@@H](N)C(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C37H40F4N8O3/c1-5-21-8-7-9-22(6-2)33(21)49-34(26-18-48(13-11-28(26)47-49)36-45-15-24(16-46-36)37(39,40)41)30-25-10-12-43-32(25)23(14-27(30)38)19-52-29(50)17-44-35(51)31(42)20(3)4/h7-10,12,14-16,20,31,43H,5-6,11,13,17-19,42H2,1-4H3,(H,44,51)/t31-/m0/s1
InChIKeyJZMWTDVXHGPHMV-HKBQPEDESA-N
XLogP5.80
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate 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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate (CID 139533236) 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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate.
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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CNC(=O)[C@@H](N)C(C)C)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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
The InChIKey is JZMWTDVXHGPHMV-HKBQPEDESA-N. The full InChI is InChI=1S/C37H40F4N8O3/c1-5-21-8-7-9-22(6-2)33(21)49-34(26-18-48(13-11-28(26)47-49)36-45-15-24(16-46-36)37(39,40)41)30-25-10-12-43-32(25)23(14-27(30)38)19-52-29(50)17-44-35(51)31(42)20(3)4/h7-10,12,14-16,20,31,43H,5-6,11,13,17-19,42H2,1-4H3,(H,44,51)/t31-/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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
[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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate has a molecular weight of 720.77 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 139533236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).