[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C62H76F2N12O6 — CID 157285261

About [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 157285261) has the molecular formula C62H76F2N12O6 and a molecular weight of 1123.36 g/mol. Its IUPAC name is [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• PubChem CID: 157285261
• Molecular Formula: C62H76F2N12O6
• Molecular Weight: 1123.36 g/mol
• Exact Mass: 1122.60
• IUPAC Name: [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(C2CCOCC2)CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CCN(C2CCOCC2)CC1)N1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C31H39FN6O3.C31H37FN6O3/c2*32-27-2-3-28-25(11-18-41-28)24(27)1-4-29-33-19-26(30-35-34-20-38(29)30)21-5-14-37(15-6-21)31(39)22-7-12-36(13-8-22)23-9-16-40-17-10-23/h2-3,19-23H,1,4-18H2;2-3,5,19-20,22-23H,1,4,6-18H2
• InChIKey: BADRDRWNSLSBAZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 170.18 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.36
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The IUPAC name of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 157285261) is [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

What is the SMILES notation for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The canonical SMILES for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(C2CCOCC2)CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CCN(C2CCOCC2)CC1)N1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The InChIKey is BADRDRWNSLSBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3.C31H37FN6O3/c2*32-27-2-3-28-25(11-18-41-28)24(27)1-4-29-33-19-26(30-35-34-20-38(29)30)21-5-14-37(15-6-21)31(39)22-7-12-36(13-8-22)23-9-16-40-17-10-23/h2-3,19-23H,1,4-18H2;2-3,5,19-20,22-23H,1,4,6-18H2.

What are the key properties of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 1123.36 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 157285261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).