N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide

C27H25F3N4O2 — CID 87649970

IUPACN-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
SMILESCC(=O)N/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F3N4O2/c1-17(35)32-33-26(20-6-7-23(28)24(29)12-20)19-4-2-18(3-5-19)15-34-10-8-27(9-11-34)22-14-31-25(30)13-21(22)16-36-27/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,35)/b33-26+
InChIKeyALYOBXCGRKABPL-MHTZHOPKSA-N
MW494.52 g/mol
LogP4.41
Rot. Bonds5

About N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide

N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide (PubChem CID 87649970) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
PubChem CID87649970
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
SMILESCC(=O)N/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F3N4O2/c1-17(35)32-33-26(20-6-7-23(28)24(29)12-20)19-4-2-18(3-5-19)15-34-10-8-27(9-11-34)22-14-31-25(30)13-21(22)16-36-27/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,35)/b33-26+
InChIKeyALYOBXCGRKABPL-MHTZHOPKSA-N
XLogP4.41
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide
CID 87649971
N-[(E)-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methylidene]amino]-N-methylacetamide
CID 87616402
(R)-N-[(3,4-difluorophenyl)-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
CID 87186358
N-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 66873108
3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile
CID 91135668
1'-[[4-[chloro-(3,4-difluorophenyl)methyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
CID 66873181
2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 10097500
N-[(S)-(3,4-difluorophenyl)-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methyl]cyclobutanecarboxamide
CID 66873139
1-[(3,4-difluorophenyl)-[4-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)phenyl]methyl]pyridin-2-one
CID 66873195
N-[3-[1-[[4-(3,4-difluorobenzoyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]phenyl]acetamide
CID 143782056
2-[[(1Z)-buta-1,3-dienyl]amino]-2-(4-fluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methylacetamide
CID 142929917
(S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 123707733

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide?
The IUPAC name of N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide (CID 87649970) is N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide.
What is the SMILES notation for N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide?
The canonical SMILES for N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide is CC(=O)N/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide?
The InChIKey is ALYOBXCGRKABPL-MHTZHOPKSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-17(35)32-33-26(20-6-7-23(28)24(29)12-20)19-4-2-18(3-5-19)15-34-10-8-27(9-11-34)22-14-31-25(30)13-21(22)16-36-27/h2-7,12-14H,8-11,15-16H2,1H3,(H,32,35)/b33-26+.
What are the key properties of N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide?
N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide has a molecular weight of 494.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3,4-difluorophenyl)-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methylidene]amino]acetamide is sourced from PubChem (CID 87649970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).