(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide

C44H61ClFN5O4 — CID 177340696

About (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide (PubChem CID 177340696) has the molecular formula C44H61ClFN5O4 and a molecular weight of 778.45 g/mol. Its IUPAC name is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide
• PubChem CID: 177340696
• Molecular Formula: C44H61ClFN5O4
• Molecular Weight: 778.45 g/mol
• Exact Mass: 777.44
• IUPAC Name: (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide
• SMILES: CC[C@@H](C)CCC(CC)(CC)NC(=O)C(C)C.CNC(=O)/C(=C\CN)C(=O)Nc1cccc(-c2c(F)ccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C
• InChI: InChI=1S/C29H30ClFN4O3.C15H31NO/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)19-10-11-21(31)25(26(19)30)18-6-5-7-22(16(18)2)34-28(37)20(12-13-32)27(36)33-3;1-7-13(6)10-11-15(8-2,9-3)16-14(17)12(4)5/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);12-13H,7-11H2,1-6H3,(H,16,17)/b20-12+;/t;13-/m.1/s1
• InChIKey: WWSNPHNCLAQOCI-ATQQKKKVSA-N
• XLogP: 9.29
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.45
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The IUPAC name of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide (CID 177340696) is (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide.

What is the SMILES notation for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The canonical SMILES for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide is CC[C@@H](C)CCC(CC)(CC)NC(=O)C(C)C.CNC(=O)/C(=C\CN)C(=O)Nc1cccc(-c2c(F)ccc(-c3cc4c(c(OC)n3)C(C)CC4)c2Cl)c1C.

What is the InChIKey of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The InChIKey is WWSNPHNCLAQOCI-ATQQKKKVSA-N. The full InChI is InChI=1S/C29H30ClFN4O3.C15H31NO/c1-15-8-9-17-14-23(35-29(38-4)24(15)17)19-10-11-21(31)25(26(19)30)18-6-5-7-22(16(18)2)34-28(37)20(12-13-32)27(36)33-3;1-7-13(6)10-11-15(8-2,9-3)16-14(17)12(4)5/h5-7,10-12,14-15H,8-9,13,32H2,1-4H3,(H,33,36)(H,34,37);12-13H,7-11H2,1-6H3,(H,16,17)/b20-12+;/t;13-/m.1/s1.

What are the key properties of (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

(2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide has a molecular weight of 778.45 g/mol, XLogP of 9.29, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(2-aminoethylidene)-N-[3-[2-chloro-6-fluoro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-N'-methylpropanediamide;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 177340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).