1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid

C36H36Cl2F3N7O4 — CID 171815429

About 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid

1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 171815429) has the molecular formula C36H36Cl2F3N7O4 and a molecular weight of 758.63 g/mol. Its IUPAC name is 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 171815429
• Molecular Formula: C36H36Cl2F3N7O4
• Molecular Weight: 758.63 g/mol
• Exact Mass: 757.22
• IUPAC Name: 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN5CCC(C(=O)O)CC5)c4C(F)(F)F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2F3N7O4/c1-52-34-21(17-42-18-23-6-8-28(49)45-23)5-7-26(47-34)24-10-14-43-32(31(24)38)25-3-2-4-27(30(25)37)46-33-29(36(39,40)41)22(9-13-44-33)19-48-15-11-20(12-16-48)35(50)51/h2-5,7,9-10,13-14,20,23,42H,6,8,11-12,15-19H2,1H3,(H,44,46)(H,45,49)(H,50,51)/t23-/m0/s1
• InChIKey: LFRMOPZJTJIXFE-QHCPKHFHSA-N
• XLogP: 6.95
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 171815429) is 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN5CCC(C(=O)O)CC5)c4C(F)(F)F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is LFRMOPZJTJIXFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H36Cl2F3N7O4/c1-52-34-21(17-42-18-23-6-8-28(49)45-23)5-7-26(47-34)24-10-14-43-32(31(24)38)25-3-2-4-27(30(25)37)46-33-29(36(39,40)41)22(9-13-44-33)19-48-15-11-20(12-16-48)35(50)51/h2-5,7,9-10,13-14,20,23,42H,6,8,11-12,15-19H2,1H3,(H,44,46)(H,45,49)(H,50,51)/t23-/m0/s1.

What are the key properties of 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid?

1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 758.63 g/mol, XLogP of 6.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-(trifluoromethyl)-4-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).