1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile

C66H86F2N10O12 — CID 154696204

About 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile (PubChem CID 154696204) has the molecular formula C66H86F2N10O12 and a molecular weight of 1249.47 g/mol. Its IUPAC name is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile
• PubChem CID: 154696204
• Molecular Formula: C66H86F2N10O12
• Molecular Weight: 1249.47 g/mol
• Exact Mass: 1248.64
• IUPAC Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)F)cc3C3CC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C#N)cc3C#N)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C66H86F2N10O12/c1-37(2)25-52-63(83)87-42(10)60(80)74(12)55(28-40(7)8)66(86)90-57(30-44-17-21-46(22-18-44)36-78-51(47-23-24-47)32-50(72-78)58(67)68)62(82)76(14)53(26-38(3)4)64(84)88-41(9)59(79)73(11)54(27-39(5)6)65(85)89-56(61(81)75(52)13)29-43-15-19-45(20-16-43)35-77-49(34-70)31-48(33-69)71-77/h15-22,31-32,37-42,47,52-58H,23-30,35-36H2,1-14H3/t41-,42-,52+,53+,54+,55+,56-,57-/m1/s1
• InChIKey: VPKRDFOGMHLWDV-PNSSAGFJSA-N
• XLogP: 7.71
• TPSA: 269.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.47
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile?

The IUPAC name of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile (CID 154696204) is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile.

What is the SMILES notation for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile?

The canonical SMILES for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)F)cc3C3CC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C#N)cc3C#N)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile?

The InChIKey is VPKRDFOGMHLWDV-PNSSAGFJSA-N. The full InChI is InChI=1S/C66H86F2N10O12/c1-37(2)25-52-63(83)87-42(10)60(80)74(12)55(28-40(7)8)66(86)90-57(30-44-17-21-46(22-18-44)36-78-51(47-23-24-47)32-50(72-78)58(67)68)62(82)76(14)53(26-38(3)4)64(84)88-41(9)59(79)73(11)54(27-39(5)6)65(85)89-56(61(81)75(52)13)29-43-15-19-45(20-16-43)35-77-49(34-70)31-48(33-69)71-77/h15-22,31-32,37-42,47,52-58H,23-30,35-36H2,1-14H3/t41-,42-,52+,53+,54+,55+,56-,57-/m1/s1.

What are the key properties of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile?

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile has a molecular weight of 1249.47 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazole-3,5-dicarbonitrile is sourced from PubChem (CID 154696204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).