N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide

C61H54F8N12O5S — CID 142455714

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide (PubChem CID 142455714) has the molecular formula C61H54F8N12O5S and a molecular weight of 1219.23 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide
• PubChem CID: 142455714
• Molecular Formula: C61H54F8N12O5S
• Molecular Weight: 1219.23 g/mol
• Exact Mass: 1218.39
• IUPAC Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide
• SMILES: CC(C)n1cc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)c(Cn5cc(C(=O)N(C)[C@H]6CCC7=Cc8c(cnn8-c8ccc(F)cc8)C[C@]7(C(=O)c7cc(C(F)(F)F)ccn7)C6)cn5)c4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
• InChI: InChI=1S/C61H54F8N12O5S/c1-35(2)79-34-49(31-73-79)87(85,86)77(4)48-10-6-41-23-54-38(25-59(41,27-48)56(83)52-21-43(16-18-71-52)61(67,68)69)29-75-81(54)46-13-14-50(63)36(19-46)32-78-33-39(30-72-78)57(84)76(3)47-9-5-40-22-53-37(28-74-80(53)45-11-7-44(62)8-12-45)24-58(40,26-47)55(82)51-20-42(15-17-70-51)60(64,65)66/h7-8,11-23,28-31,33-35,47-48H,5-6,9-10,24-27,32H2,1-4H3/t47-,48-,58-,59-/m0/s1
• InChIKey: ZSBUKDUPKPARGA-OUQLQBNVSA-N
• XLogP: 11.00
• TPSA: 188.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.23
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide (CID 142455714) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide is CC(C)n1cc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)c(Cn5cc(C(=O)N(C)[C@H]6CCC7=Cc8c(cnn8-c8ccc(F)cc8)C[C@]7(C(=O)c7cc(C(F)(F)F)ccn7)C6)cn5)c4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.

What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide?

The InChIKey is ZSBUKDUPKPARGA-OUQLQBNVSA-N. The full InChI is InChI=1S/C61H54F8N12O5S/c1-35(2)79-34-49(31-73-79)87(85,86)77(4)48-10-6-41-23-54-38(25-59(41,27-48)56(83)52-21-43(16-18-71-52)61(67,68)69)29-75-81(54)46-13-14-50(63)36(19-46)32-78-33-39(30-72-78)57(84)76(3)47-9-5-40-22-53-37(28-74-80(53)45-11-7-44(62)8-12-45)24-58(40,26-47)55(82)51-20-42(15-17-70-51)60(64,65)66/h7-8,11-23,28-31,33-35,47-48H,5-6,9-10,24-27,32H2,1-4H3/t47-,48-,58-,59-/m0/s1.

What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide?

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 1219.23 g/mol, XLogP of 11.00, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-[[5-[(4aS,6S)-6-[methyl-(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-1-yl]-2-fluorophenyl]methyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 142455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).