6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

C34H39F4N5O3 — CID 176852627

About 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (PubChem CID 176852627) has the molecular formula C34H39F4N5O3 and a molecular weight of 641.71 g/mol. Its IUPAC name is 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

Molecular Properties

• Compound Name: 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• PubChem CID: 176852627
• Molecular Formula: C34H39F4N5O3
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.30
• IUPAC Name: 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• SMILES: C=C1CN2CCC[C@]2(COc2nc3c(c(N4CCCC5(CC(O)C5)C4)n2)CO[C@@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C34H39F4N5O3/c1-3-6-21-11-24(39)29(35)27(28(21)34(36,37)38)26-12-25-23(17-45-26)30(42-9-4-7-32(18-42)14-22(44)15-32)41-31(40-25)46-19-33-8-5-10-43(33)16-20(2)13-33/h11,22,26,44H,2,4-5,7-10,12-19,39H2,1H3/t22?,26-,32?,33-/m1/s1
• InChIKey: LTPIPYZKUMGDOW-YNWSNXEXSA-N
• XLogP: 5.32
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The IUPAC name of 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (CID 176852627) is 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

What is the SMILES notation for 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The canonical SMILES for 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is C=C1CN2CCC[C@]2(COc2nc3c(c(N4CCCC5(CC(O)C5)C4)n2)CO[C@@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The InChIKey is LTPIPYZKUMGDOW-YNWSNXEXSA-N. The full InChI is InChI=1S/C34H39F4N5O3/c1-3-6-21-11-24(39)29(35)27(28(21)34(36,37)38)26-12-25-23(17-45-26)30(42-9-4-7-32(18-42)14-22(44)15-32)41-31(40-25)46-19-33-8-5-10-43(33)16-20(2)13-33/h11,22,26,44H,2,4-5,7-10,12-19,39H2,1H3/t22?,26-,32?,33-/m1/s1.

What are the key properties of 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol has a molecular weight of 641.71 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 176852627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).