[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid

C26H28ClF3N6O4S — CID 129280654

About [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid

[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid (PubChem CID 129280654) has the molecular formula C26H28ClF3N6O4S and a molecular weight of 613.06 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 129280654
• Molecular Formula: C26H28ClF3N6O4S
• Molecular Weight: 613.06 g/mol
• Exact Mass: 612.15
• IUPAC Name: [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C)c(C(O)(c2ccc3nc(N4CCC4)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27ClN6O2S.C2HF3O2/c1-13(2)33-21-20(25)17-11-16(7-8-18(17)28-23(21)31-9-6-10-31)24(32,19-12-26-29-30(19)5)22-14(3)27-15(4)34-22;3-2(4,5)1(6)7/h7-8,11-13,32H,6,9-10H2,1-5H3;(H,6,7)
• InChIKey: JNCPDNMCONWUPH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid (CID 129280654) is [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid is Cc1nc(C)c(C(O)(c2ccc3nc(N4CCC4)c(OC(C)C)c(Cl)c3c2)c2cnnn2C)s1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid?

The InChIKey is JNCPDNMCONWUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S.C2HF3O2/c1-13(2)33-21-20(25)17-11-16(7-8-18(17)28-23(21)31-9-6-10-31)24(32,19-12-26-29-30(19)5)22-14(3)27-15(4)34-22;3-2(4,5)1(6)7/h7-8,11-13,32H,6,9-10H2,1-5H3;(H,6,7).

What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid?

[2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid has a molecular weight of 613.06 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(azetidin-1-yl)-4-chloro-3-propan-2-yloxyquinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129280654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).