2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine

C33H39F3N6O6S — CID 177160246

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine (PubChem CID 177160246) has the molecular formula C33H39F3N6O6S and a molecular weight of 704.77 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine
• PubChem CID: 177160246
• Molecular Formula: C33H39F3N6O6S
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.26
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine
• SMILES: C=C(CCC(F)(F)F)NC.CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)sc2n1CC=O
• InChI: InChI=1S/C27H29N5O6S.C6H10F3N/c1-2-18-22(24(35)21-27(32(18)10-11-33)39-25(29-21)16-3-12-37-13-4-16)30-6-8-31(9-7-30)26(36)20-23(34)17-5-14-38-19(17)15-28-20;1-5(10-2)3-4-6(7,8)9/h3,11,15,34H,2,4-10,12-14H2,1H3;10H,1,3-4H2,2H3
• InChIKey: NJTGBGYOPAMPSQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine (CID 177160246) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine is C=C(CCC(F)(F)F)NC.CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)sc2n1CC=O.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine?

The InChIKey is NJTGBGYOPAMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S.C6H10F3N/c1-2-18-22(24(35)21-27(32(18)10-11-33)39-25(29-21)16-3-12-37-13-4-16)30-6-8-31(9-7-30)26(36)20-23(34)17-5-14-38-19(17)15-28-20;1-5(10-2)3-4-6(7,8)9/h3,11,15,34H,2,4-10,12-14H2,1H3;10H,1,3-4H2,2H3.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine has a molecular weight of 704.77 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetaldehyde;5,5,5-trifluoro-N-methylpent-1-en-2-amine is sourced from PubChem (CID 177160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).