5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C17H14Cl2F2N4O2S — CID 90449749

IUPAC5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=C(C(F)F)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C17H14Cl2F2N4O2S/c18-9-1-2-11-10(5-9)17(3-4-24(7-17)14(26)13(20)21)8-25(11)16(27)23-15-22-6-12(19)28-15/h1-2,5-6,13H,3-4,7-8H2,(H,22,23,27)
InChIKeyUQTIPWCRVCUTFW-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.24
Rot. Bonds2

About 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449749) has the molecular formula C17H14Cl2F2N4O2S and a molecular weight of 447.29 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449749
Molecular FormulaC17H14Cl2F2N4O2S
Molecular Weight447.29 g/mol
Exact Mass446.02
IUPAC Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=C(C(F)F)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C17H14Cl2F2N4O2S/c18-9-1-2-11-10(5-9)17(3-4-24(7-17)14(26)13(20)21)8-25(11)16(27)23-15-22-6-12(19)28-15/h1-2,5-6,13H,3-4,7-8H2,(H,22,23,27)
InChIKeyUQTIPWCRVCUTFW-UHFFFAOYSA-N
XLogP4.24
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449749) is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is O=C(C(F)F)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is UQTIPWCRVCUTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O2S/c18-9-1-2-11-10(5-9)17(3-4-24(7-17)14(26)13(20)21)8-25(11)16(27)23-15-22-6-12(19)28-15/h1-2,5-6,13H,3-4,7-8H2,(H,22,23,27).
What are the key properties of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 447.29 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2-difluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).