N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

C27H23FN4O4S — CID 45488051

IUPACN'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1
InChIInChI=1S/C27H23FN4O4S/c28-19-14-18(31-25(34)16-24(33)30-17-6-2-1-3-7-17)8-9-21(19)36-22-10-11-29-20-15-23(37-26(20)22)27(35)32-12-4-5-13-32/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,30,33)(H,31,34)
InChIKeyQMEPZWHCBROEIB-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.43
Rot. Bonds7

About N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 45488051) has the molecular formula C27H23FN4O4S and a molecular weight of 518.57 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
PubChem CID45488051
Molecular FormulaC27H23FN4O4S
Molecular Weight518.57 g/mol
Exact Mass518.14
IUPAC NameN'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1
InChIInChI=1S/C27H23FN4O4S/c28-19-14-18(31-25(34)16-24(33)30-17-6-2-1-3-7-17)8-9-21(19)36-22-10-11-29-20-15-23(37-26(20)22)27(35)32-12-4-5-13-32/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,30,33)(H,31,34)
InChIKeyQMEPZWHCBROEIB-UHFFFAOYSA-N
XLogP5.43
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 45488051) is N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1.
What is the InChIKey of N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The InChIKey is QMEPZWHCBROEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S/c28-19-14-18(31-25(34)16-24(33)30-17-6-2-1-3-7-17)8-9-21(19)36-22-10-11-29-20-15-23(37-26(20)22)27(35)32-12-4-5-13-32/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,30,33)(H,31,34).
What are the key properties of N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 518.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).