3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline

C32H36F4N6O3S — CID 176913430

About 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline

3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline (PubChem CID 176913430) has the molecular formula C32H36F4N6O3S and a molecular weight of 660.74 g/mol. Its IUPAC name is 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline
• PubChem CID: 176913430
• Molecular Formula: C32H36F4N6O3S
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.25
• IUPAC Name: 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CS(=O)(=O)[C@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C32H36F4N6O3S/c1-3-5-19-10-23(37)28(33)26(27(19)32(34,35)36)25-11-24-22(16-46(25,43)44)29(41-14-20-6-7-21(15-41)38-20)40-30(39-24)45-17-31-8-4-9-42(31)13-18(2)12-31/h10,20-21,25,38H,2,4,6-9,11-17,37H2,1H3/t20?,21?,25-,31-/m0/s1
• InChIKey: ROLPZXBJTQSZKY-VGFFWHHWSA-N
• XLogP: 3.91
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline (CID 176913430) is 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline is C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CS(=O)(=O)[C@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline?

The InChIKey is ROLPZXBJTQSZKY-VGFFWHHWSA-N. The full InChI is InChI=1S/C32H36F4N6O3S/c1-3-5-19-10-23(37)28(33)26(27(19)32(34,35)36)25-11-24-22(16-46(25,43)44)29(41-14-20-6-7-21(15-41)38-20)40-30(39-24)45-17-31-8-4-9-42(31)13-18(2)12-31/h10,20-21,25,38H,2,4,6-9,11-17,37H2,1H3/t20?,21?,25-,31-/m0/s1.

What are the key properties of 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline?

3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline has a molecular weight of 660.74 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-prop-1-ynyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176913430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).