(3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide

C32H40F2N4O2S — CID 168919167

About (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide

(3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide (PubChem CID 168919167) has the molecular formula C32H40F2N4O2S and a molecular weight of 582.76 g/mol. Its IUPAC name is (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide.

Molecular Properties

• Compound Name: (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide
• PubChem CID: 168919167
• Molecular Formula: C32H40F2N4O2S
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.28
• IUPAC Name: (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide
• SMILES: CC[C@@]1(CCCCc2ccc3c(c2)[C@@H](C)CC(C)(C)O3)CC(=O)N([C@@H]2CC(F)(F)c3ccc(C(N)=S)cc32)C(N)=N1
• InChI: InChI=1S/C32H40F2N4O2S/c1-5-31(13-7-6-8-20-9-12-26-22(14-20)19(2)16-30(3,4)40-26)18-27(39)38(29(36)37-31)25-17-32(33,34)24-11-10-21(28(35)41)15-23(24)25/h9-12,14-15,19,25H,5-8,13,16-18H2,1-4H3,(H2,35,41)(H2,36,37)/t19-,25+,31+/m0/s1
• InChIKey: MPTIUGZSMHTDFL-DDMAJYPWSA-N
• XLogP: 6.63
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide?

The IUPAC name of (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide (CID 168919167) is (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide.

What is the SMILES notation for (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide?

The canonical SMILES for (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide is CC[C@@]1(CCCCc2ccc3c(c2)[C@@H](C)CC(C)(C)O3)CC(=O)N([C@@H]2CC(F)(F)c3ccc(C(N)=S)cc32)C(N)=N1.

What is the InChIKey of (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide?

The InChIKey is MPTIUGZSMHTDFL-DDMAJYPWSA-N. The full InChI is InChI=1S/C32H40F2N4O2S/c1-5-31(13-7-6-8-20-9-12-26-22(14-20)19(2)16-30(3,4)40-26)18-27(39)38(29(36)37-31)25-17-32(33,34)24-11-10-21(28(35)41)15-23(24)25/h9-12,14-15,19,25H,5-8,13,16-18H2,1-4H3,(H2,35,41)(H2,36,37)/t19-,25+,31+/m0/s1.

What are the key properties of (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide?

(3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide has a molecular weight of 582.76 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4R)-2-amino-4-ethyl-6-oxo-4-[4-[(4S)-2,2,4-trimethyl-3,4-dihydrochromen-6-yl]butyl]-5H-pyrimidin-1-yl]-1,1-difluoro-2,3-dihydroindene-5-carbothioamide is sourced from PubChem (CID 168919167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).