[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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C45H54F4N8O6 — CID 139543484

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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C45H54F4N8O6/c1-9-26-13-11-14-27(10-2)37(26)57-38(31-24-56(20-17-33(31)55-57)40-52-22-29(23-53-40)45(47,48)49)35-30-16-19-50-36(30)28(21-32(35)46)25-61-39(58)34(54-42(60)63-44(6,7)8)15-12-18-51-41(59)62-43(3,4)5/h11,13-14,16,19,21-23,34,50H,9-10,12,15,17-18,20,24-25H2,1-8H3,(H,51,59)(H,54,60)/t34-/m0/s1
InChIKeyDADZOEJXVKUTCI-UMSFTDKQSA-N
MW878.97 g/mol
LogP8.90
Rot. Bonds13

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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 139543484) has the molecular formula C45H54F4N8O6 and a molecular weight of 878.97 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID139543484
Molecular FormulaC45H54F4N8O6
Molecular Weight878.97 g/mol
Exact Mass878.41
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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C45H54F4N8O6/c1-9-26-13-11-14-27(10-2)37(26)57-38(31-24-56(20-17-33(31)55-57)40-52-22-29(23-53-40)45(47,48)49)35-30-16-19-50-36(30)28(21-32(35)46)25-61-39(58)34(54-42(60)63-44(6,7)8)15-12-18-51-41(59)62-43(3,4)5/h11,13-14,16,19,21-23,34,50H,9-10,12,15,17-18,20,24-25H2,1-8H3,(H,51,59)(H,54,60)/t34-/m0/s1
InChIKeyDADZOEJXVKUTCI-UMSFTDKQSA-N
XLogP8.90
TPSA165.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 139543484) 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(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 (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is DADZOEJXVKUTCI-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H54F4N8O6/c1-9-26-13-11-14-27(10-2)37(26)57-38(31-24-56(20-17-33(31)55-57)40-52-22-29(23-53-40)45(47,48)49)35-30-16-19-50-36(30)28(21-32(35)46)25-61-39(58)34(54-42(60)63-44(6,7)8)15-12-18-51-41(59)62-43(3,4)5/h11,13-14,16,19,21-23,34,50H,9-10,12,15,17-18,20,24-25H2,1-8H3,(H,51,59)(H,54,60)/t34-/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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 878.97 g/mol, XLogP of 8.90, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 139543484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).