(1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate

C38H51F6N5O5S — CID 162067414

About (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate

(1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate (PubChem CID 162067414) has the molecular formula C38H51F6N5O5S and a molecular weight of 803.91 g/mol. Its IUPAC name is (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate
• PubChem CID: 162067414
• Molecular Formula: C38H51F6N5O5S
• Molecular Weight: 803.91 g/mol
• Exact Mass: 803.35
• IUPAC Name: (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCCCC3)c2c1.O=S(=O)(OCC1(F)CCCCC1)C(F)(F)F.OCC1(F)CCCCC1
• InChI: InChI=1S/C23H26FN5O.C8H12F4O3S.C7H13FO/c1-15-21(16(2)30-27-15)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)14-23(24)7-5-4-6-8-23;9-7(4-2-1-3-5-7)6-15-16(13,14)8(10,11)12;8-7(6-9)4-2-1-3-5-7/h9-13H,4-8,14H2,1-3H3;1-6H2;9H,1-6H2
• InChIKey: ZAQDWXCRNXEZRQ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 125.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.91
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate?

The IUPAC name of (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate (CID 162067414) is (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate.

What is the SMILES notation for (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate?

The canonical SMILES for (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCCCC3)c2c1.O=S(=O)(OCC1(F)CCCCC1)C(F)(F)F.OCC1(F)CCCCC1.

What is the InChIKey of (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate?

The InChIKey is ZAQDWXCRNXEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C8H12F4O3S.C7H13FO/c1-15-21(16(2)30-27-15)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)14-23(24)7-5-4-6-8-23;9-7(4-2-1-3-5-7)6-15-16(13,14)8(10,11)12;8-7(6-9)4-2-1-3-5-7/h9-13H,4-8,14H2,1-3H3;1-6H2;9H,1-6H2.

What are the key properties of (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate?

(1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate has a molecular weight of 803.91 g/mol, XLogP of 9.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 162067414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).