(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide

C17H17ClFN5O2S — CID 90449367

IUPAC(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
SMILESCNC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C17H17ClFN5O2S/c1-20-15(25)23-5-4-17(8-23)9-24(12-3-2-10(18)6-11(12)17)16(26)22-14-21-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,25)(H,21,22,26)/t17-/m1/s1
InChIKeySMGNGENAAFQCMC-QGZVFWFLSA-N
MW409.87 g/mol
LogP3.27
Rot. Bonds1

About (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide

(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide (PubChem CID 90449367) has the molecular formula C17H17ClFN5O2S and a molecular weight of 409.87 g/mol. Its IUPAC name is (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide.

Molecular Properties

Compound Name(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
PubChem CID90449367
Molecular FormulaC17H17ClFN5O2S
Molecular Weight409.87 g/mol
Exact Mass409.08
IUPAC Name(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
SMILESCNC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc12
InChIInChI=1S/C17H17ClFN5O2S/c1-20-15(25)23-5-4-17(8-23)9-24(12-3-2-10(18)6-11(12)17)16(26)22-14-21-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,25)(H,21,22,26)/t17-/m1/s1
InChIKeySMGNGENAAFQCMC-QGZVFWFLSA-N
XLogP3.27
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The IUPAC name of (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide (CID 90449367) is (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide.
What is the SMILES notation for (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The canonical SMILES for (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide is CNC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc12.
What is the InChIKey of (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
The InChIKey is SMGNGENAAFQCMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17ClFN5O2S/c1-20-15(25)23-5-4-17(8-23)9-24(12-3-2-10(18)6-11(12)17)16(26)22-14-21-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,25)(H,21,22,26)/t17-/m1/s1.
What are the key properties of (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide?
(3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide has a molecular weight of 409.87 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-N-(5-fluoro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide is sourced from PubChem (CID 90449367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).