3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide

C34H42Cl2FN7O2 — CID 129201534

About 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide

3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide (PubChem CID 129201534) has the molecular formula C34H42Cl2FN7O2 and a molecular weight of 670.66 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide
• PubChem CID: 129201534
• Molecular Formula: C34H42Cl2FN7O2
• Molecular Weight: 670.66 g/mol
• Exact Mass: 669.28
• IUPAC Name: 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide
• SMILES: NCCNCCC(=O)NCCCn1cc(-c2ccc(OCF)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)cnc21
• InChI: InChI=1S/C34H42Cl2FN7O2/c35-31-3-1-4-32(36)30(31)22-43-17-15-42(16-18-43)21-25-19-28-29(26-5-7-27(8-6-26)46-24-37)23-44(34(28)41-20-25)14-2-11-40-33(45)9-12-39-13-10-38/h1,3-8,19-20,23,39H,2,9-18,21-22,24,38H2,(H,40,45)
• InChIKey: VRHWCAMJBZIQPH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide?

The IUPAC name of 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide (CID 129201534) is 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide.

What is the SMILES notation for 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide?

The canonical SMILES for 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide is NCCNCCC(=O)NCCCn1cc(-c2ccc(OCF)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)cnc21.

What is the InChIKey of 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide?

The InChIKey is VRHWCAMJBZIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2FN7O2/c35-31-3-1-4-32(36)30(31)22-43-17-15-42(16-18-43)21-25-19-28-29(26-5-7-27(8-6-26)46-24-37)23-44(34(28)41-20-25)14-2-11-40-33(45)9-12-39-13-10-38/h1,3-8,19-20,23,39H,2,9-18,21-22,24,38H2,(H,40,45).

What are the key properties of 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide?

3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide has a molecular weight of 670.66 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]propanamide is sourced from PubChem (CID 129201534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).