[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

C39H41F4N7O7 — CID 139533092

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CNC(=O)OC(C)(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C39H41F4N7O7/c1-7-22-10-9-11-23(8-2)31(22)50-32(27-20-48(14-13-29(27)47-50)35-44-17-24(18-45-35)39(41,42)43)26-16-28(40)34(54-6)33-25(26)12-15-49(33)37(53)56-21-55-30(51)19-46-36(52)57-38(3,4)5/h9-12,15-18H,7-8,13-14,19-21H2,1-6H3,(H,46,52)
InChIKeyNDQSSEKWLFXREU-UHFFFAOYSA-N
MW795.79 g/mol
LogP7.15
Rot. Bonds10

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (PubChem CID 139533092) has the molecular formula C39H41F4N7O7 and a molecular weight of 795.79 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
PubChem CID139533092
Molecular FormulaC39H41F4N7O7
Molecular Weight795.79 g/mol
Exact Mass795.30
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CNC(=O)OC(C)(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C39H41F4N7O7/c1-7-22-10-9-11-23(8-2)31(22)50-32(27-20-48(14-13-29(27)47-50)35-44-17-24(18-45-35)39(41,42)43)26-16-28(40)34(54-6)33-25(26)12-15-49(33)37(53)56-21-55-30(51)19-46-36(52)57-38(3,4)5/h9-12,15-18H,7-8,13-14,19-21H2,1-6H3,(H,46,52)
InChIKeyNDQSSEKWLFXREU-UHFFFAOYSA-N
XLogP7.15
TPSA151.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.79
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (CID 139533092) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CNC(=O)OC(C)(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
The InChIKey is NDQSSEKWLFXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N7O7/c1-7-22-10-9-11-23(8-2)31(22)50-32(27-20-48(14-13-29(27)47-50)35-44-17-24(18-45-35)39(41,42)43)26-16-28(40)34(54-6)33-25(26)12-15-49(33)37(53)56-21-55-30(51)19-46-36(52)57-38(3,4)5/h9-12,15-18H,7-8,13-14,19-21H2,1-6H3,(H,46,52).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate has a molecular weight of 795.79 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is sourced from PubChem (CID 139533092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).