9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C33H34F5N7O4 — CID 176852765

About 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 176852765) has the molecular formula C33H34F5N7O4 and a molecular weight of 687.67 g/mol. Its IUPAC name is 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 176852765
• Molecular Formula: C33H34F5N7O4
• Molecular Weight: 687.67 g/mol
• Exact Mass: 687.26
• IUPAC Name: 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC#Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C/C(=C/F)C5)nc(N4CCCC5(C4)NC(=O)NC5=O)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C33H34F5N7O4/c1-2-5-19-10-21(39)26(35)24(25(19)33(36,37)38)23-11-22-20(15-48-23)27(44-8-4-7-32(16-44)28(46)42-29(47)43-32)41-30(40-22)49-17-31-6-3-9-45(31)14-18(12-31)13-34/h10,13,23H,3-4,6-9,11-12,14-17,39H2,1H3,(H2,42,43,46,47)/b18-13+/t23?,31-,32?/m0/s1
• InChIKey: CKTIHGWDXIPMEH-NNNNQHBGSA-N
• XLogP: 4.05
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 176852765) is 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CC#Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C/C(=C/F)C5)nc(N4CCCC5(C4)NC(=O)NC5=O)c3CO2)c1C(F)(F)F.

What is the InChIKey of 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is CKTIHGWDXIPMEH-NNNNQHBGSA-N. The full InChI is InChI=1S/C33H34F5N7O4/c1-2-5-19-10-21(39)26(35)24(25(19)33(36,37)38)23-11-22-20(15-48-23)27(44-8-4-7-32(16-44)28(46)42-29(47)43-32)41-30(40-22)49-17-31-6-3-9-45(31)14-18(12-31)13-34/h10,13,23H,3-4,6-9,11-12,14-17,39H2,1H3,(H2,42,43,46,47)/b18-13+/t23?,31-,32?/m0/s1.

What are the key properties of 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 687.67 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 176852765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).