5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C28H25ClF3N5O3S — CID 166653201

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C3(CN(C(=O)c4cscn4)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C28H25ClF3N5O3S/c29-16-7-19(23(24(31)32)33-9-16)25(38)35-18-4-1-15(2-5-18)10-37-22-8-17(30)3-6-20(22)28(27(37)40)12-36(13-28)26(39)21-11-41-14-34-21/h3,6-9,11,14-15,18,24H,1-2,4-5,10,12-13H2,(H,35,38)
InChIKeyOREFPJXEKYQDOM-UHFFFAOYSA-N
MW604.05 g/mol
LogP5.00
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653201) has the molecular formula C28H25ClF3N5O3S and a molecular weight of 604.05 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID166653201
Molecular FormulaC28H25ClF3N5O3S
Molecular Weight604.05 g/mol
Exact Mass603.13
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C3(CN(C(=O)c4cscn4)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C28H25ClF3N5O3S/c29-16-7-19(23(24(31)32)33-9-16)25(38)35-18-4-1-15(2-5-18)10-37-22-8-17(30)3-6-20(22)28(27(37)40)12-36(13-28)26(39)21-11-41-14-34-21/h3,6-9,11,14-15,18,24H,1-2,4-5,10,12-13H2,(H,35,38)
InChIKeyOREFPJXEKYQDOM-UHFFFAOYSA-N
XLogP5.00
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.05
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653201) is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(CN2C(=O)C3(CN(C(=O)c4cscn4)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is OREFPJXEKYQDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O3S/c29-16-7-19(23(24(31)32)33-9-16)25(38)35-18-4-1-15(2-5-18)10-37-22-8-17(30)3-6-20(22)28(27(37)40)12-36(13-28)26(39)21-11-41-14-34-21/h3,6-9,11,14-15,18,24H,1-2,4-5,10,12-13H2,(H,35,38).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 604.05 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-2'-oxo-1-(1,3-thiazole-4-carbonyl)spiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).