2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H27F5N4O4S2 — CID 118146634

IUPAC2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)NCc3ncccc3C(F)(F)F)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H27F5N4O4S2/c30-18-5-7-19(8-6-18)44(41,42)38-23-10-9-20(27(39)37-16-22-21(29(32,33)34)2-1-13-36-22)25(31)24(23)28(26(38)17-3-4-17)11-14-43(35,40)15-12-28/h1-2,5-10,13,17,26,35H,3-4,11-12,14-16H2,(H,37,39)
InChIKeyRFRZYFUZZGJMIV-UHFFFAOYSA-N
MW654.68 g/mol
LogP5.37
Rot. Bonds6

About 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 118146634) has the molecular formula C29H27F5N4O4S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID118146634
Molecular FormulaC29H27F5N4O4S2
Molecular Weight654.68 g/mol
Exact Mass654.14
IUPAC Name2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)NCc3ncccc3C(F)(F)F)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H27F5N4O4S2/c30-18-5-7-19(8-6-18)44(41,42)38-23-10-9-20(27(39)37-16-22-21(29(32,33)34)2-1-13-36-22)25(31)24(23)28(26(38)17-3-4-17)11-14-43(35,40)15-12-28/h1-2,5-10,13,17,26,35H,3-4,11-12,14-16H2,(H,37,39)
InChIKeyRFRZYFUZZGJMIV-UHFFFAOYSA-N
XLogP5.37
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 118146634) is 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is [H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)NCc3ncccc3C(F)(F)F)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is RFRZYFUZZGJMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N4O4S2/c30-18-5-7-19(8-6-18)44(41,42)38-23-10-9-20(27(39)37-16-22-21(29(32,33)34)2-1-13-36-22)25(31)24(23)28(26(38)17-3-4-17)11-14-43(35,40)15-12-28/h1-2,5-10,13,17,26,35H,3-4,11-12,14-16H2,(H,37,39).
What are the key properties of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 654.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 118146634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).