N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H33F4N3O2S — CID 167681451

About N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167681451) has the molecular formula C29H33F4N3O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 167681451
• Molecular Formula: C29H33F4N3O2S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: C=S(C)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CC[C@H](C)C[C@H]4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C29H33F4N3O2S/c1-19-10-12-25(23(30)15-19)35-24-8-5-9-27-22(24)16-20(36(27)18-29(31,32)33)7-6-14-34-26-13-11-21(39(3,4)37)17-28(26)38-2/h5,8-9,11,13,16-17,19,23,25,34-35H,3,10,12,14-15,18H2,1-2,4H3/t19-,23+,25+,39?/m0/s1
• InChIKey: VPGNOGGEKHWDKR-QRGRNIJUSA-N
• XLogP: 6.32
• TPSA: 55.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167681451) is N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is C=S(C)(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CC[C@H](C)C[C@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is VPGNOGGEKHWDKR-QRGRNIJUSA-N. The full InChI is InChI=1S/C29H33F4N3O2S/c1-19-10-12-25(23(30)15-19)35-24-8-5-9-27-22(24)16-20(36(27)18-29(31,32)33)7-6-14-34-26-13-11-21(39(3,4)37)17-28(26)38-2/h5,8-9,11,13,16-17,19,23,25,34-35H,3,10,12,14-15,18H2,1-2,4H3/t19-,23+,25+,39?/m0/s1.

What are the key properties of N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 563.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,4S)-2-fluoro-4-methylcyclohexyl]-2-[3-[2-methoxy-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167681451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).