(3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C32H36F5N5O3 — CID 176852656

About (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176852656) has the molecular formula C32H36F5N5O3 and a molecular weight of 633.66 g/mol. Its IUPAC name is (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176852656
• Molecular Formula: C32H36F5N5O3
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.27
• IUPAC Name: (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CC#Cc1cc(N)c(F)c([C@H]2Cc3nc(OC[C@]45CCCN4C/C(=C/F)C5)nc(N4CCC[C@@](C)(O)C4)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C32H36F5N5O3/c1-3-6-20-11-22(38)27(34)25(26(20)32(35,36)37)24-12-23-21(16-44-24)28(41-9-4-7-30(2,43)17-41)40-29(39-23)45-18-31-8-5-10-42(31)15-19(13-31)14-33/h11,14,24,43H,4-5,7-10,12-13,15-18,38H2,1-2H3/b19-14+/t24-,30-,31-/m1/s1
• InChIKey: OTOVHVVBVWRHSW-DESWRXQCSA-N
• XLogP: 5.22
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176852656) is (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC#Cc1cc(N)c(F)c([C@H]2Cc3nc(OC[C@]45CCCN4C/C(=C/F)C5)nc(N4CCC[C@@](C)(O)C4)c3CO2)c1C(F)(F)F.

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

The InChIKey is OTOVHVVBVWRHSW-DESWRXQCSA-N. The full InChI is InChI=1S/C32H36F5N5O3/c1-3-6-20-11-22(38)27(34)25(26(20)32(35,36)37)24-12-23-21(16-44-24)28(41-9-4-7-30(2,43)17-41)40-29(39-23)45-18-31-8-5-10-42(31)15-19(13-31)14-33/h11,14,24,43H,4-5,7-10,12-13,15-18,38H2,1-2H3/b19-14+/t24-,30-,31-/m1/s1.

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

(3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 633.66 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176852656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).