3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline

C24H22F3N3O — CID 45487657

IUPAC3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline
SMILESFc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIInChI=1S/C24H22F3N3O/c25-21-6-5-19(12-22(21)26)29-18-3-1-16(2-4-18)14-30-9-7-24(8-10-30)20-13-28-23(27)11-17(20)15-31-24/h1-6,11-13,29H,7-10,14-15H2
InChIKeyKTRMFSXYMXPKHJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.26
Rot. Bonds4

About 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline

3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline (PubChem CID 45487657) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline
PubChem CID45487657
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline
SMILESFc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIInChI=1S/C24H22F3N3O/c25-21-6-5-19(12-22(21)26)29-18-3-1-16(2-4-18)14-30-9-7-24(8-10-30)20-13-28-23(27)11-17(20)15-31-24/h1-6,11-13,29H,7-10,14-15H2
InChIKeyKTRMFSXYMXPKHJ-UHFFFAOYSA-N
XLogP5.26
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline?
The IUPAC name of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline (CID 45487657) is 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline is Fc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2.
What is the InChIKey of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline?
The InChIKey is KTRMFSXYMXPKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c25-21-6-5-19(12-22(21)26)29-18-3-1-16(2-4-18)14-30-9-7-24(8-10-30)20-13-28-23(27)11-17(20)15-31-24/h1-6,11-13,29H,7-10,14-15H2.
What are the key properties of 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline?
3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline has a molecular weight of 425.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]aniline is sourced from PubChem (CID 45487657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).