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

C24H22F2N4O4S — CID 20746048

IUPAC5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
SMILESCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC(F)(F)CC5CO)sc34)ccc21
InChIInChI=1S/C24H22F2N4O4S/c1-13-7-14-8-16(3-4-18(14)30(13)23(33)27-2)34-19-5-6-28-17-9-20(35-21(17)19)22(32)29-12-24(25,26)10-15(29)11-31/h3-9,15,31H,10-12H2,1-2H3,(H,27,33)
InChIKeyOJTSSELBXCQKFD-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.38
Rot. Bonds4

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

5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide (PubChem CID 20746048) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
PubChem CID20746048
Molecular FormulaC24H22F2N4O4S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Name5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
SMILESCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC(F)(F)CC5CO)sc34)ccc21
InChIInChI=1S/C24H22F2N4O4S/c1-13-7-14-8-16(3-4-18(14)30(13)23(33)27-2)34-19-5-6-28-17-9-20(35-21(17)19)22(32)29-12-24(25,26)10-15(29)11-31/h3-9,15,31H,10-12H2,1-2H3,(H,27,33)
InChIKeyOJTSSELBXCQKFD-UHFFFAOYSA-N
XLogP4.38
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The IUPAC name of 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide (CID 20746048) is 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide.
What is the SMILES notation for 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The canonical SMILES for 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide is CNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC(F)(F)CC5CO)sc34)ccc21.
What is the InChIKey of 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
The InChIKey is OJTSSELBXCQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c1-13-7-14-8-16(3-4-18(14)30(13)23(33)27-2)34-19-5-6-28-17-9-20(35-21(17)19)22(32)29-12-24(25,26)10-15(29)11-31/h3-9,15,31H,10-12H2,1-2H3,(H,27,33).
What are the key properties of 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide?
5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide is sourced from PubChem (CID 20746048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).