5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C20H19FN4O2S — CID 25125495

IUPAC5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CC(O)C2)n1
InChIInChI=1S/C20H19FN4O2S/c21-13-6-4-12(5-7-13)17-8-16(19(22)27)20(28-17)24-18-3-1-2-14(23-18)9-25-10-15(26)11-25/h1-8,15,26H,9-11H2,(H2,22,27)(H,23,24)
InChIKeyLVEUPYNQMYUHIA-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.97
Rot. Bonds6

About 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125495) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125495
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CC(O)C2)n1
InChIInChI=1S/C20H19FN4O2S/c21-13-6-4-12(5-7-13)17-8-16(19(22)27)20(28-17)24-18-3-1-2-14(23-18)9-25-10-15(26)11-25/h1-8,15,26H,9-11H2,(H2,22,27)(H,23,24)
InChIKeyLVEUPYNQMYUHIA-UHFFFAOYSA-N
XLogP2.97
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125495) is 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CC(O)C2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is LVEUPYNQMYUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-13-6-4-12(5-7-13)17-8-16(19(22)27)20(28-17)24-18-3-1-2-14(23-18)9-25-10-15(26)11-25/h1-8,15,26H,9-11H2,(H2,22,27)(H,23,24).
What are the key properties of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[6-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).