[(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium

C25H25F2N4O2+ — CID 145217634

About [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium

[(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium (PubChem CID 145217634) has the molecular formula C25H25F2N4O2+ and a molecular weight of 451.50 g/mol. Its IUPAC name is [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
• PubChem CID: 145217634
• Molecular Formula: C25H25F2N4O2+
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
• SMILES: N/C(=C\C(=[NH2+])c1c(F)cccc1C(=O)N[C@@H](CCO)Cc1ccccn1)c1ccc(F)cc1
• InChI: InChI=1S/C25H24F2N4O2/c26-17-9-7-16(8-10-17)22(28)15-23(29)24-20(5-3-6-21(24)27)25(33)31-19(11-13-32)14-18-4-1-2-12-30-18/h1-10,12,15,19,29,32H,11,13-14,28H2,(H,31,33)/p+1/b22-15-,29-23?/t19-/m0/s1
• InChIKey: KYBCGYYEWUPGNH-KBHWFBDESA-O
• XLogP: 1.63
• TPSA: 113.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium (CID 145217634) is [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium is N/C(=C\C(=[NH2+])c1c(F)cccc1C(=O)N[C@@H](CCO)Cc1ccccn1)c1ccc(F)cc1.

What is the InChIKey of [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?

The InChIKey is KYBCGYYEWUPGNH-KBHWFBDESA-O. The full InChI is InChI=1S/C25H24F2N4O2/c26-17-9-7-16(8-10-17)22(28)15-23(29)24-20(5-3-6-21(24)27)25(33)31-19(11-13-32)14-18-4-1-2-12-30-18/h1-10,12,15,19,29,32H,11,13-14,28H2,(H,31,33)/p+1/b22-15-,29-23?/t19-/m0/s1.

What are the key properties of [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?

[(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium has a molecular weight of 451.50 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium is sourced from PubChem (CID 145217634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).