(3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide

C37H42F2N12O4S2 — CID 154991314

About (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide (PubChem CID 154991314) has the molecular formula C37H42F2N12O4S2 and a molecular weight of 820.95 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide
• PubChem CID: 154991314
• Molecular Formula: C37H42F2N12O4S2
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.29
• IUPAC Name: (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)N[C@@H](CC(C)C)CCc2c1nn(CC(C)[C@H]1CCc3c(nn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)(=NC)N1)c2C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C37H42F2N12O4S2/c1-20(2)14-26-6-9-28-33(35(53)45-25-8-12-30(39)23(16-25)18-41)51(47-36(28)56(42,54)48-26)19-21(3)31-13-10-27-32(50(5)46-37(27)57(55,43-4)49-31)34(52)44-24-7-11-29(38)22(15-24)17-40/h7-8,11-12,15-16,20-21,26,31H,6,9-10,13-14,19H2,1-5H3,(H,44,52)(H,45,53)(H2,42,48,54)(H,43,49,55)/t21?,26-,31-,56?,57?/m1/s1
• InChIKey: IQGWNLLGTNDOII-VHTUXRDCSA-N
• XLogP: 5.03
• TPSA: 235.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide (CID 154991314) is (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](CC(C)C)CCc2c1nn(CC(C)[C@H]1CCc3c(nn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)(=NC)N1)c2C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide?

The InChIKey is IQGWNLLGTNDOII-VHTUXRDCSA-N. The full InChI is InChI=1S/C37H42F2N12O4S2/c1-20(2)14-26-6-9-28-33(35(53)45-25-8-12-30(39)23(16-25)18-41)51(47-36(28)56(42,54)48-26)19-21(3)31-13-10-27-32(50(5)46-37(27)57(55,43-4)49-31)34(52)44-24-7-11-29(38)22(15-24)17-40/h7-8,11-12,15-16,20-21,26,31H,6,9-10,13-14,19H2,1-5H3,(H,44,52)(H,45,53)(H2,42,48,54)(H,43,49,55)/t21?,26-,31-,56?,57?/m1/s1.

What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide?

(3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide has a molecular weight of 820.95 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-7-methyl-1-methylimino-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepin-3-yl]propyl]-1-imino-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrazolo[4,3-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).