[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-(1H-imidazol-5-yl)propanoate

C36H35F4N9O2 — CID 139543444

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-(1H-imidazol-5-yl)propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H35F4N9O2/c1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24/h5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46)/t28-/m0/s1
InChIKeyKDZXOJPAFBNENZ-NDEPHWFRSA-N
MW701.73 g/mol
LogP5.99
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-(1H-imidazol-5-yl)propanoate

[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-(1H-imidazol-5-yl)propanoate (PubChem CID 139543444) has the molecular formula C36H35F4N9O2 and a molecular weight of 701.73 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-(1H-imidazol-5-yl)propanoate.

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-(1H-imidazol-5-yl)propanoate
PubChem CID139543444
Molecular FormulaC36H35F4N9O2
Molecular Weight701.73 g/mol
Exact Mass701.28
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-(1H-imidazol-5-yl)propanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H35F4N9O2/c1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24/h5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46)/t28-/m0/s1
InChIKeyKDZXOJPAFBNENZ-NDEPHWFRSA-N
XLogP5.99
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.73
LogP ≤ 55.99
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 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate 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-amino-3-(1H-imidazol-5-yl)propanoate?
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-(1H-imidazol-5-yl)propanoate (CID 139543444) 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-(1H-imidazol-5-yl)propanoate.
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-(1H-imidazol-5-yl)propanoate?
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-(1H-imidazol-5-yl)propanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@@H](N)Cc3cnc[nH]3)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)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is KDZXOJPAFBNENZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H35F4N9O2/c1-3-20-6-5-7-21(4-2)32(20)49-33(26-17-48(11-9-29(26)47-49)35-44-14-23(15-45-35)36(38,39)40)30-25-8-10-43-31(25)22(12-27(30)37)18-51-34(50)28(41)13-24-16-42-19-46-24/h5-8,10,12,14-16,19,28,43H,3-4,9,11,13,17-18,41H2,1-2H3,(H,42,46)/t28-/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-(1H-imidazol-5-yl)propanoate?
[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-(1H-imidazol-5-yl)propanoate has a molecular weight of 701.73 g/mol, XLogP of 5.99, 10 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 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 139543444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).