(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol

C20H20BrClF3N3O3 — CID 163779671

About (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol (PubChem CID 163779671) has the molecular formula C20H20BrClF3N3O3 and a molecular weight of 522.75 g/mol. Its IUPAC name is (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol
• PubChem CID: 163779671
• Molecular Formula: C20H20BrClF3N3O3
• Molecular Weight: 522.75 g/mol
• Exact Mass: 521.03
• IUPAC Name: (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol
• SMILES: OC[C@@H](O)c1cnc(C2=CCN(C(O)Nc3ccc(Br)c(C(F)(F)F)c3)CC2)c(Cl)c1
• InChI: InChI=1S/C20H20BrClF3N3O3/c21-15-2-1-13(8-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,19,27,29-31H,4-6,10H2/t17-,19?/m1/s1
• InChIKey: MNOLQRCWXQQNPP-DUSLRRAJSA-N
• XLogP: 4.02
• TPSA: 88.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.75
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol?

The IUPAC name of (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol (CID 163779671) is (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol.

What is the SMILES notation for (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol?

The canonical SMILES for (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cnc(C2=CCN(C(O)Nc3ccc(Br)c(C(F)(F)F)c3)CC2)c(Cl)c1.

What is the InChIKey of (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol?

The InChIKey is MNOLQRCWXQQNPP-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H20BrClF3N3O3/c21-15-2-1-13(8-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,19,27,29-31H,4-6,10H2/t17-,19?/m1/s1.

What are the key properties of (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol?

(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol has a molecular weight of 522.75 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 163779671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).