5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile

C96H80F6N18OS2 — CID 158139713

About 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile

5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (PubChem CID 158139713) has the molecular formula C96H80F6N18OS2 and a molecular weight of 1679.94 g/mol. Its IUPAC name is 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• PubChem CID: 158139713
• Molecular Formula: C96H80F6N18OS2
• Molecular Weight: 1679.94 g/mol
• Exact Mass: 1678.61
• IUPAC Name: 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
• SMILES: Cc1c(C=O)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[C-]#[N+]c1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4Cc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.[C-]#[N+]c1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C48H40F3N9S.C34H26N4O.C14H14F3N5S/c1-32-34(31-58-22-20-38(21-23-58)55-44-42-25-40(26-47(49,50)51)61-45(42)57-46(53-2)56-44)18-19-43-41(32)24-39(27-52)59(43)29-33-28-54-60(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37;1-25-27(24-39)17-18-33-32(25)19-31(20-35)37(33)22-26-21-36-38(23-26)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-18-13-21-11(20-8-2-4-19-5-3-8)10-6-9(7-14(15,16)17)23-12(10)22-13/h3-19,24-25,28,30,38H,20-23,26,29,31H2,1H3,(H,55,56,57);2-19,21,23-24H,22H2,1H3;6,8,19H,2-5,7H2,(H,20,21,22)
• InChIKey: FTUCKOXRBUXMTB-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 209.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.94
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?

The IUPAC name of 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (CID 158139713) is 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

What is the SMILES notation for 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?

The canonical SMILES for 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is Cc1c(C=O)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[C-]#[N+]c1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4Cc4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.[C-]#[N+]c1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?

The InChIKey is FTUCKOXRBUXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F3N9S.C34H26N4O.C14H14F3N5S/c1-32-34(31-58-22-20-38(21-23-58)55-44-42-25-40(26-47(49,50)51)61-45(42)57-46(53-2)56-44)18-19-43-41(32)24-39(27-52)59(43)29-33-28-54-60(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37;1-25-27(24-39)17-18-33-32(25)19-31(20-35)37(33)22-26-21-36-38(23-26)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-18-13-21-11(20-8-2-4-19-5-3-8)10-6-9(7-14(15,16)17)23-12(10)22-13/h3-19,24-25,28,30,38H,20-23,26,29,31H2,1H3,(H,55,56,57);2-19,21,23-24H,22H2,1H3;6,8,19H,2-5,7H2,(H,20,21,22).

What are the key properties of 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?

5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile has a molecular weight of 1679.94 g/mol, XLogP of 20.87, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-formyl-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile;2-isocyano-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is sourced from PubChem (CID 158139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).