N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine

C28H26F4N4 — CID 155589971

About N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine

N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (PubChem CID 155589971) has the molecular formula C28H26F4N4 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 155589971
• Molecular Formula: C28H26F4N4
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• SMILES: Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F
• InChI: InChI=1S/C28H26F4N4/c1-17-5-2-3-6-19(17)28-27(32)26-20-15-34-35-24(20)7-8-25(26)36(28)16-21-22(30)13-18(14-23(21)31)9-12-33-11-4-10-29/h2-3,5-8,13-15,33H,4,9-12,16H2,1H3,(H,34,35)
• InChIKey: DSRPMVCPAUFZKH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 45.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The IUPAC name of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (CID 155589971) is N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

What is the SMILES notation for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The canonical SMILES for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.

What is the InChIKey of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The InChIKey is DSRPMVCPAUFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4/c1-17-5-2-3-6-19(17)28-27(32)26-20-15-34-35-24(20)7-8-25(26)36(28)16-21-22(30)13-18(14-23(21)31)9-12-33-11-4-10-29/h2-3,5-8,13-15,33H,4,9-12,16H2,1H3,(H,34,35).

What are the key properties of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine has a molecular weight of 494.54 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 155589971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).