3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate

C51H54Cl2F3N7O4 — CID 145323653

About 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate

3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate (PubChem CID 145323653) has the molecular formula C51H54Cl2F3N7O4 and a molecular weight of 956.94 g/mol. Its IUPAC name is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate
• PubChem CID: 145323653
• Molecular Formula: C51H54Cl2F3N7O4
• Molecular Weight: 956.94 g/mol
• Exact Mass: 955.36
• IUPAC Name: 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate
• SMILES: CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)cnc21.O=CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCNCC1
• InChI: InChI=1S/C30H32Cl2F3N5O.C21H22N2O3/c1-36-10-3-11-40-20-25(22-6-8-23(9-7-22)41-30(33,34)35)24-16-21(17-37-29(24)40)18-38-12-14-39(15-13-38)19-26-27(31)4-2-5-28(26)32;24-14-21(9-11-22-12-10-21)23-20(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h2,4-9,16-17,20,36H,3,10-15,18-19H2,1H3;1-8,14,19,22H,9-13H2,(H,23,25)
• InChIKey: YYWRPYXCZNMWFT-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.94
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate?

The IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate (CID 145323653) is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate.

What is the SMILES notation for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate?

The canonical SMILES for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate is CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)cnc21.O=CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCNCC1.

What is the InChIKey of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate?

The InChIKey is YYWRPYXCZNMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3N5O.C21H22N2O3/c1-36-10-3-11-40-20-25(22-6-8-23(9-7-22)41-30(33,34)35)24-16-21(17-37-29(24)40)18-38-12-14-39(15-13-38)19-26-27(31)4-2-5-28(26)32;24-14-21(9-11-22-12-10-21)23-20(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h2,4-9,16-17,20,36H,3,10-15,18-19H2,1H3;1-8,14,19,22H,9-13H2,(H,23,25).

What are the key properties of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate?

3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate has a molecular weight of 956.94 g/mol, XLogP of 9.68, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-N-methylpropan-1-amine;9H-fluoren-9-ylmethyl N-(4-formylpiperidin-4-yl)carbamate is sourced from PubChem (CID 145323653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).