5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

C22H20ClFN4O3S — CID 42643176

IUPAC5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1CC[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m0/s1
InChIKeyIYGIXVNAMZPBDK-AWEZNQCLSA-N
MW474.95 g/mol
LogP3.13
Rot. Bonds6

About 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 42643176) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID42643176
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1CC[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m0/s1
InChIKeyIYGIXVNAMZPBDK-AWEZNQCLSA-N
XLogP3.13
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 45270763
5-chloro-N-[1-[2-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 143317026
5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748347
5-chloro-N-[(3R)-1-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-1-oxopropan-2-yl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748343
5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748231
5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748292
ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 42643276
(3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-methylpyrrolidine-3-carboxamide
CID 58748182
(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 58748279
5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
CID 58826438
5-chlorothiophene-2-carboxamide;methyl 1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 143317052
5-chloro-N-[[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]methyl]thiophene-2-carboxamide
CID 58826442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 42643176) is 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1CC[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is IYGIXVNAMZPBDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42643176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).