1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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

C30H37F4N5O3 — CID 176852890

About 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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

1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852890) has the molecular formula C30H37F4N5O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: 176852890
• Molecular Formula: C30H37F4N5O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.28
• IUPAC Name: 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC(C)(O)C4)n2)COC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C30H37F4N5O3/c1-17-12-29(7-5-9-39(29)13-17)16-42-27-36-21-11-22(23-24(30(32,33)34)18(2)10-20(35)25(23)31)41-14-19(21)26(37-27)38-8-4-6-28(3,40)15-38/h10,22,40H,1,4-9,11-16,35H2,2-3H3/t22?,28?,29-/m0/s1
• InChIKey: WCWQDYVFTOSXKP-AFNDOPKSSA-N
• XLogP: 4.86
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.86
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852890) is 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC(C)(O)C4)n2)COC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C1.

What is the InChIKey of 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 WCWQDYVFTOSXKP-AFNDOPKSSA-N. The full InChI is InChI=1S/C30H37F4N5O3/c1-17-12-29(7-5-9-39(29)13-17)16-42-27-36-21-11-22(23-24(30(32,33)34)18(2)10-20(35)25(23)31)41-14-19(21)26(37-27)38-8-4-6-28(3,40)15-38/h10,22,40H,1,4-9,11-16,35H2,2-3H3/t22?,28?,29-/m0/s1.

What are the key properties of 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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?

1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 591.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).