2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

C34H34FN7O4S — CID 66649113

IUPAC2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
SMILESNC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CC(=O)NCCCN5CCCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C34H34FN7O4S/c35-24-17-22(31(33(36)44)34(45)40-23-7-2-1-3-8-23)9-10-27(24)46-28-11-13-37-25-18-29(47-32(25)28)26-19-42(21-39-26)20-30(43)38-12-6-16-41-14-4-5-15-41/h1-3,7-11,13,17-19,21,31H,4-6,12,14-16,20H2,(H2,36,44)(H,38,43)(H,40,45)
InChIKeyQHTNRPVQBRQIBT-UHFFFAOYSA-N
MW655.76 g/mol
LogP4.90
Rot. Bonds13

About 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 66649113) has the molecular formula C34H34FN7O4S and a molecular weight of 655.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
PubChem CID66649113
Molecular FormulaC34H34FN7O4S
Molecular Weight655.76 g/mol
Exact Mass655.24
IUPAC Name2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
SMILESNC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CC(=O)NCCCN5CCCC5)cn4)sc23)c(F)c1
InChIInChI=1S/C34H34FN7O4S/c35-24-17-22(31(33(36)44)34(45)40-23-7-2-1-3-8-23)9-10-27(24)46-28-11-13-37-25-18-29(47-32(25)28)26-19-42(21-39-26)20-30(43)38-12-6-16-41-14-4-5-15-41/h1-3,7-11,13,17-19,21,31H,4-6,12,14-16,20H2,(H2,36,44)(H,38,43)(H,40,45)
InChIKeyQHTNRPVQBRQIBT-UHFFFAOYSA-N
XLogP4.90
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.76
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 66649113) is 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is NC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CC(=O)NCCCN5CCCC5)cn4)sc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The InChIKey is QHTNRPVQBRQIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4S/c35-24-17-22(31(33(36)44)34(45)40-23-7-2-1-3-8-23)9-10-27(24)46-28-11-13-37-25-18-29(47-32(25)28)26-19-42(21-39-26)20-30(43)38-12-6-16-41-14-4-5-15-41/h1-3,7-11,13,17-19,21,31H,4-6,12,14-16,20H2,(H2,36,44)(H,38,43)(H,40,45).
What are the key properties of 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 655.76 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-[1-[2-oxo-2-(3-pyrrolidin-1-ylpropylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66649113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).