N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C23H20FN5OS — CID 44525927

IUPACN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1cc2ccccc2s1
InChIInChI=1S/C23H20FN5OS/c24-16-5-7-17(8-6-16)27-23-25-11-9-21(28-23)29-12-10-18(14-29)26-22(30)20-13-15-3-1-2-4-19(15)31-20/h1-9,11,13,18H,10,12,14H2,(H,26,30)(H,25,27,28)
InChIKeyNUKNWSXGJOHHFS-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.58
Rot. Bonds5

About N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44525927) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID44525927
Molecular FormulaC23H20FN5OS
Molecular Weight433.51 g/mol
Exact Mass433.14
IUPAC NameN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1cc2ccccc2s1
InChIInChI=1S/C23H20FN5OS/c24-16-5-7-17(8-6-16)27-23-25-11-9-21(28-23)29-12-10-18(14-29)26-22(30)20-13-15-3-1-2-4-19(15)31-20/h1-9,11,13,18H,10,12,14H2,(H,26,30)(H,25,27,28)
InChIKeyNUKNWSXGJOHHFS-UHFFFAOYSA-N
XLogP4.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 44525927) is N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is O=C(NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NUKNWSXGJOHHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS/c24-16-5-7-17(8-6-16)27-23-25-11-9-21(28-23)29-12-10-18(14-29)26-22(30)20-13-15-3-1-2-4-19(15)31-20/h1-9,11,13,18H,10,12,14H2,(H,26,30)(H,25,27,28).
What are the key properties of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).