[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-methylpiperidin-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-methylpiperidin-4-yl)methanone

C54H64F2N12O4 — CID 158816207

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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone (PubChem CID 158816207) has the molecular formula C54H64F2N12O4 and a molecular weight of 983.18 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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone
• PubChem CID: 158816207
• Molecular Formula: C54H64F2N12O4
• Molecular Weight: 983.18 g/mol
• Exact Mass: 982.51
• 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-methylpiperidin-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-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.CN1CCC(C(=O)N2CCC(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
• InChI: InChI=1S/C27H33FN6O2.C27H31FN6O2/c2*1-32-11-6-19(7-12-32)27(35)33-13-8-18(9-14-33)22-16-29-25(34-17-30-31-26(22)34)5-2-20-21-10-15-36-24(21)4-3-23(20)28/h3-4,16-19H,2,5-15H2,1H3;3-4,8,16-17,19H,2,5-7,9-15H2,1H3
• InChIKey: IVHKYFVXHXTWBL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 151.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone (CID 158816207) 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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.CN1CCC(C(=O)N2CCC(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)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-methylpiperidin-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-methylpiperidin-4-yl)methanone?

The InChIKey is IVHKYFVXHXTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2.C27H31FN6O2/c2*1-32-11-6-19(7-12-32)27(35)33-13-8-18(9-14-33)22-16-29-25(34-17-30-31-26(22)34)5-2-20-21-10-15-36-24(21)4-3-23(20)28/h3-4,16-19H,2,5-15H2,1H3;3-4,8,16-17,19H,2,5-7,9-15H2,1H3.

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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone has a molecular weight of 983.18 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 14 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-methylpiperidin-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-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 158816207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).