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

C22H15F8N3O2 — CID 126602330

IUPAC[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1ccc(-c2c(C(F)(F)F)cc(-c3ccc(C(=O)N4CC(F)(F)C4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C22H15F8N3O2/c23-20(24)9-33(10-20)19(34)11-1-3-16(32-8-11)12-5-14(21(25,26)27)18(15(6-12)22(28,29)30)17-4-2-13(7-31)35-17/h1-6,8H,7,9-10,31H2
InChIKeyFUDPKDYLZCQTEM-UHFFFAOYSA-N
MW505.37 g/mol
LogP5.60
Rot. Bonds4

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

[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 126602330) has the molecular formula C22H15F8N3O2 and a molecular weight of 505.37 g/mol. Its IUPAC name is [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID126602330
Molecular FormulaC22H15F8N3O2
Molecular Weight505.37 g/mol
Exact Mass505.10
IUPAC Name[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1ccc(-c2c(C(F)(F)F)cc(-c3ccc(C(=O)N4CC(F)(F)C4)cn3)cc2C(F)(F)F)o1
InChIInChI=1S/C22H15F8N3O2/c23-20(24)9-33(10-20)19(34)11-1-3-16(32-8-11)12-5-14(21(25,26)27)18(15(6-12)22(28,29)30)17-4-2-13(7-31)35-17/h1-6,8H,7,9-10,31H2
InChIKeyFUDPKDYLZCQTEM-UHFFFAOYSA-N
XLogP5.60
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 126602330) is [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone is NCc1ccc(-c2c(C(F)(F)F)cc(-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]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is FUDPKDYLZCQTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8N3O2/c23-20(24)9-33(10-20)19(34)11-1-3-16(32-8-11)12-5-14(21(25,26)27)18(15(6-12)22(28,29)30)17-4-2-13(7-31)35-17/h1-6,8H,7,9-10,31H2.
What are the key properties of [6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone?
[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 505.37 g/mol, XLogP of 5.60, 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]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 126602330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).