2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid

C37H35Cl2FN6O4 — CID 175324910

About 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid

2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid (PubChem CID 175324910) has the molecular formula C37H35Cl2FN6O4 and a molecular weight of 717.63 g/mol. Its IUPAC name is 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid
• PubChem CID: 175324910
• Molecular Formula: C37H35Cl2FN6O4
• Molecular Weight: 717.63 g/mol
• Exact Mass: 716.21
• IUPAC Name: 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid
• SMILES: COc1nc(C2(Nc3nccc(CNc4ccccc4C(=O)O)c3F)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H35Cl2FN6O4/c1-50-34-25(20-41-22-26-14-16-31(47)44-26)13-15-30(45-34)36(18-7-11-28(37(36,38)39)23-8-3-2-4-9-23)46-33-32(40)24(17-19-42-33)21-43-29-12-6-5-10-27(29)35(48)49/h2-13,15,17-19,26,41,43H,14,16,20-22H2,1H3,(H,42,46)(H,44,47)(H,48,49)
• InChIKey: ZALLIKGGKFUGFZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 137.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid?

The IUPAC name of 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid (CID 175324910) is 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid.

What is the SMILES notation for 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid?

The canonical SMILES for 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid is COc1nc(C2(Nc3nccc(CNc4ccccc4C(=O)O)c3F)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid?

The InChIKey is ZALLIKGGKFUGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2FN6O4/c1-50-34-25(20-41-22-26-14-16-31(47)44-26)13-15-30(45-34)36(18-7-11-28(37(36,38)39)23-8-3-2-4-9-23)46-33-32(40)24(17-19-42-33)21-43-29-12-6-5-10-27(29)35(48)49/h2-13,15,17-19,26,41,43H,14,16,20-22H2,1H3,(H,42,46)(H,44,47)(H,48,49).

What are the key properties of 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid?

2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid has a molecular weight of 717.63 g/mol, XLogP of 6.44, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6,6-dichloro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]benzoic acid is sourced from PubChem (CID 175324910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).