(4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C28H23FN4O3 — CID 28701247

About (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 28701247) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 28701247
• Molecular Formula: C28H23FN4O3
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.18
• IUPAC Name: (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H23FN4O3/c1-2-34-23-14-18(12-13-22(23)35-16-19-10-6-7-11-21(19)29)24-20(15-30)27(31)36-28-25(24)26(32-33-28)17-8-4-3-5-9-17/h3-14,24H,2,16,31H2,1H3,(H,32,33)/t24-/m0/s1
• InChIKey: KGKZZKFMLAWUQC-DEOSSOPVSA-N
• XLogP: 5.41
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 28701247) is (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)ccc1OCc1ccccc1F.

What is the InChIKey of (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is KGKZZKFMLAWUQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-2-34-23-14-18(12-13-22(23)35-16-19-10-6-7-11-21(19)29)24-20(15-30)27(31)36-28-25(24)26(32-33-28)17-8-4-3-5-9-17/h3-14,24H,2,16,31H2,1H3,(H,32,33)/t24-/m0/s1.

What are the key properties of (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 482.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 28701247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).