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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Related Compounds

5-(2-Fluorophenyl)-2-{[6-(morpholin-4-ylmethyl)pyridin-2-yl]-amino}thiophene-3-carboxamide
CID 25123487
5-[4-(2-Hydroxypropan-2-yl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25124143
2-[(6-Methyl-2-pyridinyl)amino]-5-phenylthiophene-3-carboxamide
CID 25127138
5-Phenyl-2-[[6-(trifluoromethyl)pyridin-2-yl]amino]thiophene-3-carboxamide
CID 25127784
5-(2,4-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525628
5-(4-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525688
5-(2-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525717
2-[(6-Methylpyridin-2-yl)amino]-5-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59525728
5-(2,3-Difluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59525760
2-[(6-Methylpyridin-2-yl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 59526007
5-(3-Fluorophenyl)-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526068
(R)-6-(3-Hydroxypyrrolidin-1-yl)-5-(1H-pyrrol-2-yl)-N-(4-((trifluoromethyl)thio)phenyl)nicotinamide
CID 89908429

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).