(3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C30H35F6N5O4S — CID 176913419

About (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176913419) has the molecular formula C30H35F6N5O4S and a molecular weight of 675.70 g/mol. Its IUPAC name is (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176913419
• Molecular Formula: C30H35F6N5O4S
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.23
• IUPAC Name: (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: Cc1cc(N)c(F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc(N4CCC[C@@](C)(O)C4)c3CS2(=O)=O)c1C(F)(F)F
• InChI: InChI=1S/C30H35F6N5O4S/c1-16-9-19(37)24(31)22(23(16)30(34,35)36)21-10-20-18(13-46(21,43)44)26(40-7-3-5-28(2,42)14-40)39-27(38-20)45-15-29-6-4-8-41(29)12-17(11-29)25(32)33/h9,21,42H,3-8,10-15,37H2,1-2H3/t21-,28+,29-/m0/s1
• InChIKey: CGFFOUGXVIUVQF-WSZKRTDOSA-N
• XLogP: 4.86
• TPSA: 121.88 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	675.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176913419) is (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is Cc1cc(N)c(F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4CC(=C(F)F)C5)nc(N4CCC[C@@](C)(O)C4)c3CS2(=O)=O)c1C(F)(F)F.

What is the InChIKey of (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is CGFFOUGXVIUVQF-WSZKRTDOSA-N. The full InChI is InChI=1S/C30H35F6N5O4S/c1-16-9-19(37)24(31)22(23(16)30(34,35)36)21-10-20-18(13-46(21,43)44)26(40-7-3-5-28(2,42)14-40)39-27(38-20)45-15-29-6-4-8-41(29)12-17(11-29)25(32)33/h9,21,42H,3-8,10-15,37H2,1-2H3/t21-,28+,29-/m0/s1.

What are the key properties of (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 675.70 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).