2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

C26H21F3N4O4S — CID 18456623

IUPAC2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)16-3-6-22(31-13-16)32-23(35)11-15-1-4-18(5-2-15)37-20-7-9-30-19-12-21(38-24(19)20)25(36)33-10-8-17(34)14-33/h1-7,9,12-13,17,34H,8,10-11,14H2,(H,31,32,35)
InChIKeyALJODQFGQXNEIP-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.89
Rot. Bonds6

About 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 18456623) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID18456623
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC Name2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H21F3N4O4S/c27-26(28,29)16-3-6-22(31-13-16)32-23(35)11-15-1-4-18(5-2-15)37-20-7-9-30-19-12-21(38-24(19)20)25(36)33-10-8-17(34)14-33/h1-7,9,12-13,17,34H,8,10-11,14H2,(H,31,32,35)
InChIKeyALJODQFGQXNEIP-UHFFFAOYSA-N
XLogP4.89
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 18456623) is 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is O=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is ALJODQFGQXNEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c27-26(28,29)16-3-6-22(31-13-16)32-23(35)11-15-1-4-18(5-2-15)37-20-7-9-30-19-12-21(38-24(19)20)25(36)33-10-8-17(34)14-33/h1-7,9,12-13,17,34H,8,10-11,14H2,(H,31,32,35).
What are the key properties of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 542.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 18456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).