N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide

C27H28F2N6O5S — CID 169199586

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide (PubChem CID 169199586) has the molecular formula C27H28F2N6O5S and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide
• PubChem CID: 169199586
• Molecular Formula: C27H28F2N6O5S
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide
• SMILES: NC=O.[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)Cc2cc(F)c(-c4ccc(F)cc4)cn2)OCCO3)c1
• InChI: InChI=1S/C26H25F2N5O4S.CH3NO/c27-17-3-1-15(2-4-17)20-12-31-18(8-21(20)28)9-23(34)33-14-26(36-5-6-37-26)10-22(33)25(35)32-11-19-7-16(13-38-19)24(29)30;2-1-3/h1-4,7-8,12-13,22H,5-6,9-11,14H2,(H3,29,30)(H,32,35);1H,(H2,2,3)
• InChIKey: QZOPXDYRJBOALM-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 173.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide (CID 169199586) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide is NC=O.[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)Cc2cc(F)c(-c4ccc(F)cc4)cn2)OCCO3)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide?

The InChIKey is QZOPXDYRJBOALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S.CH3NO/c27-17-3-1-15(2-4-17)20-12-31-18(8-21(20)28)9-23(34)33-14-26(36-5-6-37-26)10-22(33)25(35)32-11-19-7-16(13-38-19)24(29)30;2-1-3/h1-4,7-8,12-13,22H,5-6,9-11,14H2,(H3,29,30)(H,32,35);1H,(H2,2,3).

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide has a molecular weight of 586.62 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide is sourced from PubChem (CID 169199586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).