dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium

C26H29F3N9O4S+ — CID 163456121

About dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium

dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium (PubChem CID 163456121) has the molecular formula C26H29F3N9O4S+ and a molecular weight of 620.64 g/mol. Its IUPAC name is dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium.

Molecular Properties

• Compound Name: dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium
• PubChem CID: 163456121
• Molecular Formula: C26H29F3N9O4S+
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.20
• IUPAC Name: dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCC(NC(=O)Oc4ccc([NH+](O)O)cc4)C3)nc2s1
• InChI: InChI=1S/C26H28F3N9O4S/c1-2-3-18-12-19-21(35-10-11-37-20(14-35)33-34-23(37)26(27,28)29)31-24(32-22(19)43-18)36-9-8-15(13-36)30-25(39)42-17-6-4-16(5-7-17)38(40)41/h4-7,12,15,40-41H,2-3,8-11,13-14H2,1H3,(H,30,39)/p+1
• InChIKey: BKPZOFFUCAECME-UHFFFAOYSA-O
• XLogP: 2.94
• TPSA: 146.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium?

The IUPAC name of dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium (CID 163456121) is dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium.

What is the SMILES notation for dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium?

The canonical SMILES for dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCC(NC(=O)Oc4ccc([NH+](O)O)cc4)C3)nc2s1.

What is the InChIKey of dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium?

The InChIKey is BKPZOFFUCAECME-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28F3N9O4S/c1-2-3-18-12-19-21(35-10-11-37-20(14-35)33-34-23(37)26(27,28)29)31-24(32-22(19)43-18)36-9-8-15(13-36)30-25(39)42-17-6-4-16(5-7-17)38(40)41/h4-7,12,15,40-41H,2-3,8-11,13-14H2,1H3,(H,30,39)/p+1.

What are the key properties of dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium?

dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium has a molecular weight of 620.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium is sourced from PubChem (CID 163456121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).