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

C21H21FN4O2S — CID 25125494

IUPAC5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CCC(O)C2)n1
InChIInChI=1S/C21H21FN4O2S/c22-14-6-4-13(5-7-14)18-10-17(20(23)28)21(29-18)25-19-3-1-2-15(24-19)11-26-9-8-16(27)12-26/h1-7,10,16,27H,8-9,11-12H2,(H2,23,28)(H,24,25)
InChIKeyBEJSRXWDGQRSOR-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.36
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125494) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125494
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CCC(O)C2)n1
InChIInChI=1S/C21H21FN4O2S/c22-14-6-4-13(5-7-14)18-10-17(20(23)28)21(29-18)25-19-3-1-2-15(24-19)11-26-9-8-16(27)12-26/h1-7,10,16,27H,8-9,11-12H2,(H2,23,28)(H,24,25)
InChIKeyBEJSRXWDGQRSOR-UHFFFAOYSA-N
XLogP3.36
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.36
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-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125494) is 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2)sc1Nc1cccc(CN2CCC(O)C2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is BEJSRXWDGQRSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-14-6-4-13(5-7-14)18-10-17(20(23)28)21(29-18)25-19-3-1-2-15(24-19)11-26-9-8-16(27)12-26/h1-7,10,16,27H,8-9,11-12H2,(H2,23,28)(H,24,25).
What are the key properties of 5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-(4-fluorophenyl)-2-[[6-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.36, 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-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).