[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone

C21H16F5N3O2 — CID 126602355

IUPAC[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1ccc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C21H16F5N3O2/c22-20(23)10-29(11-20)19(30)13-2-5-17(28-9-13)12-1-4-15(16(7-12)21(24,25)26)18-6-3-14(8-27)31-18/h1-7,9H,8,10-11,27H2
InChIKeyCDSBTUBLKFJCBG-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.58
Rot. Bonds4

About [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone

[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 126602355) has the molecular formula C21H16F5N3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID126602355
Molecular FormulaC21H16F5N3O2
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1ccc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C21H16F5N3O2/c22-20(23)10-29(11-20)19(30)13-2-5-17(28-9-13)12-1-4-15(16(7-12)21(24,25)26)18-6-3-14(8-27)31-18/h1-7,9H,8,10-11,27H2
InChIKeyCDSBTUBLKFJCBG-UHFFFAOYSA-N
XLogP4.58
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602330
[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602272
[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
CID 126602336
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602285
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one
CID 157261287
(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
CID 126602375
[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid
CID 126602378
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 161216239
(3,3-difluoroazetidin-1-yl)-(6-propan-2-yl-3-pyridinyl)methanone
CID 153498731
(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
CID 139452065

Frequently Asked Questions

What is the IUPAC name of [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 126602355) is [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone is NCc1ccc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cn3)cc2C(F)(F)F)o1.
What is the InChIKey of [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is CDSBTUBLKFJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2/c22-20(23)10-29(11-20)19(30)13-2-5-17(28-9-13)12-1-4-15(16(7-12)21(24,25)26)18-6-3-14(8-27)31-18/h1-7,9H,8,10-11,27H2.
What are the key properties of [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 437.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 126602355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).