N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C33H32FN7O3S — CID 44564665

IUPACN-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIInChI=1S/C33H32FN7O3S/c34-25-19-23(37-32(42)41-18-17-40(33(41)43)24-7-2-1-3-8-24)9-10-28(25)44-29-11-12-35-26-20-30(45-31(26)29)27-21-39(22-36-27)16-6-15-38-13-4-5-14-38/h1-3,7-12,19-22H,4-6,13-18H2,(H,37,42)
InChIKeyHBNFTDDTRWSQBS-UHFFFAOYSA-N
MW625.73 g/mol
LogP7.05
Rot. Bonds9

About N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 44564665) has the molecular formula C33H32FN7O3S and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
PubChem CID44564665
Molecular FormulaC33H32FN7O3S
Molecular Weight625.73 g/mol
Exact Mass625.23
IUPAC NameN-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIInChI=1S/C33H32FN7O3S/c34-25-19-23(37-32(42)41-18-17-40(33(41)43)24-7-2-1-3-8-24)9-10-28(25)44-29-11-12-35-26-20-30(45-31(26)29)27-21-39(22-36-27)16-6-15-38-13-4-5-14-38/h1-3,7-12,19-22H,4-6,13-18H2,(H,37,42)
InChIKeyHBNFTDDTRWSQBS-UHFFFAOYSA-N
XLogP7.05
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 44564665) is N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O.
What is the InChIKey of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The InChIKey is HBNFTDDTRWSQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3S/c34-25-19-23(37-32(42)41-18-17-40(33(41)43)24-7-2-1-3-8-24)9-10-28(25)44-29-11-12-35-26-20-30(45-31(26)29)27-21-39(22-36-27)16-6-15-38-13-4-5-14-38/h1-3,7-12,19-22H,4-6,13-18H2,(H,37,42).
What are the key properties of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 44564665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).