4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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

C129H127F12IN22O17 — CID 158698768

About 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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

4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 158698768) has the molecular formula C129H127F12IN22O17 and a molecular weight of 2612.45 g/mol. Its IUPAC name is 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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: 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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: 158698768
• Molecular Formula: C129H127F12IN22O17
• Molecular Weight: 2612.45 g/mol
• Exact Mass: 2610.86
• IUPAC Name: 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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
• SMILES: C.C1CNCCN1.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(C=O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.O=Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C44H44F4N8O5.C40H34F4N6O6.C32H29F4IN6O3.C8H6O3.C4H10N2.CH4/c1-4-28-7-6-8-29(5-2)37(28)56-38(34-25-54(17-14-36(34)52-56)42-50-22-31(23-51-42)44(46,47)48)33-21-35(45)40(59-3)39-32(33)13-18-55(39)43(58)61-26-60-41(57)30-11-9-27(10-12-30)24-53-19-15-49-16-20-53;1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(54-3)35-28(29)13-16-49(35)39(53)56-22-55-37(52)26-11-9-23(21-51)10-12-26;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36;9-5-6-1-3-7(4-2-6)8(10)11;1-2-6-4-3-5-1;/h6-13,18,21-23,49H,4-5,14-17,19-20,24-26H2,1-3H3;6-13,16-19,21H,4-5,14-15,20,22H2,1-3H3;6-9,12-15H,4-5,10-11,16-17H2,1-3H3;1-5H,(H,10,11);5-6H,1-4H2;1H4
• InChIKey: IHGPUZPERUYRQM-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 425.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2612.45
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 158698768) is 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 C.C1CNCCN1.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(C=O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.O=Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 IHGPUZPERUYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F4N8O5.C40H34F4N6O6.C32H29F4IN6O3.C8H6O3.C4H10N2.CH4/c1-4-28-7-6-8-29(5-2)37(28)56-38(34-25-54(17-14-36(34)52-56)42-50-22-31(23-51-42)44(46,47)48)33-21-35(45)40(59-3)39-32(33)13-18-55(39)43(58)61-26-60-41(57)30-11-9-27(10-12-30)24-53-19-15-49-16-20-53;1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(54-3)35-28(29)13-16-49(35)39(53)56-22-55-37(52)26-11-9-23(21-51)10-12-26;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36;9-5-6-1-3-7(4-2-6)8(10)11;1-2-6-4-3-5-1;/h6-13,18,21-23,49H,4-5,14-17,19-20,24-26H2,1-3H3;6-13,16-19,21H,4-5,14-15,20,22H2,1-3H3;6-9,12-15H,4-5,10-11,16-17H2,1-3H3;1-5H,(H,10,11);5-6H,1-4H2;1H4.

What are the key properties of 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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?

4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 2612.45 g/mol, XLogP of 23.62, 30 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-formylbenzoic acid;(4-formylbenzoyl)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;iodomethyl 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;methane;piperazine;[4-(piperazin-1-ylmethyl)benzoyl]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 158698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).