4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide

C23H21FN4O4S — CID 20746004

IUPAC4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
SMILESCNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21
InChIInChI=1S/C23H21FN4O4S/c1-12-9-14-16(28(12)23(31)25-2)3-4-17(20(14)24)32-18-5-7-26-15-10-19(33-21(15)18)22(30)27-8-6-13(29)11-27/h3-5,7,9-10,13,29H,6,8,11H2,1-2H3,(H,25,31)
InChIKeyJWBKIDSJUHCNGM-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.89
Rot. Bonds3

About 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide

4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide (PubChem CID 20746004) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
PubChem CID20746004
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
SMILESCNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21
InChIInChI=1S/C23H21FN4O4S/c1-12-9-14-16(28(12)23(31)25-2)3-4-17(20(14)24)32-18-5-7-26-15-10-19(33-21(15)18)22(30)27-8-6-13(29)11-27/h3-5,7,9-10,13,29H,6,8,11H2,1-2H3,(H,25,31)
InChIKeyJWBKIDSJUHCNGM-UHFFFAOYSA-N
XLogP3.89
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The IUPAC name of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide (CID 20746004) is 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide.
What is the SMILES notation for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The canonical SMILES for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide is CNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21.
What is the InChIKey of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The InChIKey is JWBKIDSJUHCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-12-9-14-16(28(12)23(31)25-2)3-4-17(20(14)24)32-18-5-7-26-15-10-19(33-21(15)18)22(30)27-8-6-13(29)11-27/h3-5,7,9-10,13,29H,6,8,11H2,1-2H3,(H,25,31).
What are the key properties of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide is sourced from PubChem (CID 20746004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).