[2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

C23H23ClF3N5O4 — CID 166692271

About [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

[2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (PubChem CID 166692271) has the molecular formula C23H23ClF3N5O4 and a molecular weight of 525.92 g/mol. Its IUPAC name is [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
• PubChem CID: 166692271
• Molecular Formula: C23H23ClF3N5O4
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.14
• IUPAC Name: [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
• SMILES: CCN1CN(c2cc(OC(C)C(F)(F)F)c3c(Oc4ccnc(OC)c4Cl)nccc3c2)N=C1CO
• InChI: InChI=1S/C23H23ClF3N5O4/c1-4-31-12-32(30-18(31)11-33)15-9-14-5-7-28-21(36-16-6-8-29-22(34-3)20(16)24)19(14)17(10-15)35-13(2)23(25,26)27/h5-10,13,33H,4,11-12H2,1-3H3
• InChIKey: FUGMYUWFUAYGNQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 92.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The IUPAC name of [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (CID 166692271) is [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.

What is the SMILES notation for [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The canonical SMILES for [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is CCN1CN(c2cc(OC(C)C(F)(F)F)c3c(Oc4ccnc(OC)c4Cl)nccc3c2)N=C1CO.

What is the InChIKey of [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The InChIKey is FUGMYUWFUAYGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O4/c1-4-31-12-32(30-18(31)11-33)15-9-14-5-7-28-21(36-16-6-8-29-22(34-3)20(16)24)19(14)17(10-15)35-13(2)23(25,26)27/h5-10,13,33H,4,11-12H2,1-3H3.

What are the key properties of [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

[2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol has a molecular weight of 525.92 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(3-chloro-2-methoxy-4-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 166692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).