(S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C26H24ClF3N4O4 — CID 138805749

About (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 138805749) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 138805749
• Molecular Formula: C26H24ClF3N4O4
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.14
• IUPAC Name: (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: COc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC1(C)COC1
• InChI: InChI=1S/C26H24ClF3N4O4/c1-24(11-37-12-24)13-38-22-21(27)17-8-15(4-6-18(17)33-23(22)36-3)25(35,20-10-31-14-34(20)2)16-5-7-19(32-9-16)26(28,29)30/h4-10,14,35H,11-13H2,1-3H3/t25-/m0/s1
• InChIKey: QWRJBMBAYISPKH-VWLOTQADSA-N
• XLogP: 4.74
• TPSA: 91.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 138805749) is (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

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

The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC1(C)COC1.

What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is QWRJBMBAYISPKH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4/c1-24(11-37-12-24)13-38-22-21(27)17-8-15(4-6-18(17)33-23(22)36-3)25(35,20-10-31-14-34(20)2)16-5-7-19(32-9-16)26(28,29)30/h4-10,14,35H,11-13H2,1-3H3/t25-/m0/s1.

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

(S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 548.95 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-chloro-2-methoxy-3-[(3-methyloxetan-3-yl)methoxy]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 138805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).