N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H25F2N5O3S — CID 175937768

About N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175937768) has the molecular formula C28H25F2N5O3S and a molecular weight of 549.60 g/mol. Its IUPAC name is N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 175937768
• Molecular Formula: C28H25F2N5O3S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.16
• IUPAC Name: N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\N)c1csc(NC(=O)C2CC3(C)CC3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C28H25F2N5O3S/c1-27-10-20(26(38)34-22-9-15(13-39-22)24(31)32)35(21(27)11-27)23(36)12-33-25(37)14-6-7-19-17(8-14)16-4-2-3-5-18(16)28(19,29)30/h2-9,13,20-21H,10-12H2,1H3,(H3,31,32)(H,33,37)(H,34,38)
• InChIKey: FVNQZBRZTBCOMO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 128.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175937768) is N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc(NC(=O)C2CC3(C)CC3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.

What is the InChIKey of N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is FVNQZBRZTBCOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-27-10-20(26(38)34-22-9-15(13-39-22)24(31)32)35(21(27)11-27)23(36)12-33-25(37)14-6-7-19-17(8-14)16-4-2-3-5-18(16)28(19,29)30/h2-9,13,20-21H,10-12H2,1H3,(H3,31,32)(H,33,37)(H,34,38).

What are the key properties of N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175937768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).