N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide

C28H29F2N5O3 — CID 87616732

About N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide

N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide (PubChem CID 87616732) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide
• PubChem CID: 87616732
• Molecular Formula: C28H29F2N5O3
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide
• SMILES: CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cnc(NC(C)=O)cc23)cn1
• InChI: InChI=1S/C28H29F2N5O3/c1-3-38-34-27(20-5-6-23(29)24(30)12-20)25-7-4-19(14-31-25)16-35-10-8-28(9-11-35)22-13-26(33-18(2)36)32-15-21(22)17-37-28/h4-7,12-15H,3,8-11,16-17H2,1-2H3,(H,32,33,36)/b34-27+
• InChIKey: WBZCWVKGPFTRSQ-DNGXXSEMSA-N
• XLogP: 4.52
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide?

The IUPAC name of N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide (CID 87616732) is N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide.

What is the SMILES notation for N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide?

The canonical SMILES for N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cnc(NC(C)=O)cc23)cn1.

What is the InChIKey of N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide?

The InChIKey is WBZCWVKGPFTRSQ-DNGXXSEMSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-3-38-34-27(20-5-6-23(29)24(30)12-20)25-7-4-19(14-31-25)16-35-10-8-28(9-11-35)22-13-26(33-18(2)36)32-15-21(22)17-37-28/h4-7,12-15H,3,8-11,16-17H2,1-2H3,(H,32,33,36)/b34-27+.

What are the key properties of N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide?

N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide has a molecular weight of 521.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-yl]acetamide is sourced from PubChem (CID 87616732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).