(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C25H20ClF6N5O — CID 138805845

About (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 138805845) has the molecular formula C25H20ClF6N5O and a molecular weight of 555.91 g/mol. Its IUPAC name is (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 138805845
• Molecular Formula: C25H20ClF6N5O
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.13
• IUPAC Name: (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: Cn1cncc1[C@@](O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(CC(F)(F)F)c(Cl)c2c1
• InChI: InChI=1S/C25H20ClF6N5O/c1-36-13-33-12-20(36)24(38,15-4-6-19(34-11-15)25(30,31)32)14-3-5-18-16(9-14)21(26)17(10-23(27,28)29)22(35-18)37-7-2-8-37/h3-6,9,11-13,38H,2,7-8,10H2,1H3/t24-/m0/s1
• InChIKey: XPGDXHOQCSRRRI-DEOSSOPVSA-N
• XLogP: 5.63
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The IUPAC name of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 138805845) is (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

What is the SMILES notation for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The canonical SMILES for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1[C@@](O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(CC(F)(F)F)c(Cl)c2c1.

What is the InChIKey of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is XPGDXHOQCSRRRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20ClF6N5O/c1-36-13-33-12-20(36)24(38,15-4-6-19(34-11-15)25(30,31)32)14-3-5-18-16(9-14)21(26)17(10-23(27,28)29)22(35-18)37-7-2-8-37/h3-6,9,11-13,38H,2,7-8,10H2,1H3/t24-/m0/s1.

What are the key properties of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 555.91 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 138805845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).