1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C44H51F4N7O6 — CID 139543450

IUPAC1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H51F4N7O6/c1-8-26-11-10-12-27(9-2)38(26)55-39(31-22-54(18-16-33(31)53-55)41-50-20-29(21-51-41)44(46,47)48)36-30-15-17-49-37(30)28(19-32(36)45)24-60-40(57)34(52-42(58)61-43(5,6)7)13-14-35(56)59-23-25(3)4/h10-12,15,17,19-21,25,34,49H,8-9,13-14,16,18,22-24H2,1-7H3,(H,52,58)/t34-/m0/s1
InChIKeyHYIQXXKPFAGKDT-UMSFTDKQSA-N
MW849.93 g/mol
LogP8.57
Rot. Bonds14

About 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 139543450) has the molecular formula C44H51F4N7O6 and a molecular weight of 849.93 g/mol. Its IUPAC name is 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID139543450
Molecular FormulaC44H51F4N7O6
Molecular Weight849.93 g/mol
Exact Mass849.38
IUPAC Name1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H51F4N7O6/c1-8-26-11-10-12-27(9-2)38(26)55-39(31-22-54(18-16-33(31)53-55)41-50-20-29(21-51-41)44(46,47)48)36-30-15-17-49-37(30)28(19-32(36)45)24-60-40(57)34(52-42(58)61-43(5,6)7)13-14-35(56)59-23-25(3)4/h10-12,15,17,19-21,25,34,49H,8-9,13-14,16,18,22-24H2,1-7H3,(H,52,58)/t34-/m0/s1
InChIKeyHYIQXXKPFAGKDT-UMSFTDKQSA-N
XLogP8.57
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 139543450) is 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)OC(C)(C)C)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is HYIQXXKPFAGKDT-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H51F4N7O6/c1-8-26-11-10-12-27(9-2)38(26)55-39(31-22-54(18-16-33(31)53-55)41-50-20-29(21-51-41)44(46,47)48)36-30-15-17-49-37(30)28(19-32(36)45)24-60-40(57)34(52-42(58)61-43(5,6)7)13-14-35(56)59-23-25(3)4/h10-12,15,17,19-21,25,34,49H,8-9,13-14,16,18,22-24H2,1-7H3,(H,52,58)/t34-/m0/s1.
What are the key properties of 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 849.93 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[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] 5-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 139543450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).