3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide

C37H39Cl2FN6O5 — CID 173496102

About 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide

3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide (PubChem CID 173496102) has the molecular formula C37H39Cl2FN6O5 and a molecular weight of 737.66 g/mol. Its IUPAC name is 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
• PubChem CID: 173496102
• Molecular Formula: C37H39Cl2FN6O5
• Molecular Weight: 737.66 g/mol
• Exact Mass: 736.23
• IUPAC Name: 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1
• InChI: InChI=1S/C37H39Cl2FN6O5/c1-20-7-8-22(34(48)42-6)15-28(20)46-21(2)13-30(33(39)35(46)49)51-19-23-9-10-25(40)14-24(23)18-43-36(50)45-32(17-31(41)37(3,4)5)44-26-11-12-29(47)27(38)16-26/h7-17,47H,18-19,41H2,1-6H3,(H,42,48)(H2,43,44,45,50)
• InChIKey: SVCFUVOBAWJSMX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 160.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?

The IUPAC name of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide (CID 173496102) is 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1.

What is the InChIKey of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?

The InChIKey is SVCFUVOBAWJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2FN6O5/c1-20-7-8-22(34(48)42-6)15-28(20)46-21(2)13-30(33(39)35(46)49)51-19-23-9-10-25(40)14-24(23)18-43-36(50)45-32(17-31(41)37(3,4)5)44-26-11-12-29(47)27(38)16-26/h7-17,47H,18-19,41H2,1-6H3,(H,42,48)(H2,43,44,45,50).

What are the key properties of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?

3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide has a molecular weight of 737.66 g/mol, XLogP of 6.96, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 173496102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).