3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

C21H21F3N2O6 — CID 147104025

About 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 147104025) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
• PubChem CID: 147104025
• Molecular Formula: C21H21F3N2O6
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.14
• IUPAC Name: 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
• SMILES: O=C1Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc2C(C(F)(F)F)=C1c1ccc[nH]1
• InChI: InChI=1S/C21H21F3N2O6/c22-21(23,24)16-11-4-3-10(26-17-19(30)18(29)14(8-27)32-20(17)31)6-9(11)7-13(28)15(16)12-2-1-5-25-12/h1-6,14,17-20,25-27,29-31H,7-8H2/t14?,17?,18-,19-,20?/m1/s1
• InChIKey: BLFFSJLLXQSVST-JAICQUMVSA-N
• XLogP: 0.82
• TPSA: 135.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The IUPAC name of 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 147104025) is 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

What is the SMILES notation for 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The canonical SMILES for 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is O=C1Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc2C(C(F)(F)F)=C1c1ccc[nH]1.

What is the InChIKey of 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

The InChIKey is BLFFSJLLXQSVST-JAICQUMVSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c22-21(23,24)16-11-4-3-10(26-17-19(30)18(29)14(8-27)32-20(17)31)6-9(11)7-13(28)15(16)12-2-1-5-25-12/h1-6,14,17-20,25-27,29-31H,7-8H2/t14?,17?,18-,19-,20?/m1/s1.

What are the key properties of 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?

3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 454.40 g/mol, XLogP of 0.82, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 147104025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).