(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide

C22H20ClFN4O3S — CID 58748279

IUPAC(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)21(30)25-12-14-8-10-27(13-14)22(31)26-17-5-4-15(11-16(17)24)28-9-2-1-3-20(28)29/h1-7,9,11,14H,8,10,12-13H2,(H,25,30)(H,26,31)/t14-/m0/s1
InChIKeyVHSNYFMRZUIHBR-AWEZNQCLSA-N
MW474.95 g/mol
LogP3.98
Rot. Bonds5

About (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide

(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 58748279) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID58748279
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)21(30)25-12-14-8-10-27(13-14)22(31)26-17-5-4-15(11-16(17)24)28-9-2-1-3-20(28)29/h1-7,9,11,14H,8,10,12-13H2,(H,25,30)(H,26,31)/t14-/m0/s1
InChIKeyVHSNYFMRZUIHBR-AWEZNQCLSA-N
XLogP3.98
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid
CID 11979129
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748157
5-chloro-N-[[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]methyl]thiophene-2-carboxamide
CID 58826442
3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methyl-2,3-dihydroindole-1-carboxamide
CID 16679201
5-chloro-N-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 42643176
5-chloro-N-[(1S,2R,4S)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-2-hydroxycyclopentyl]thiophene-2-carboxamide
CID 58826438
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-[(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
N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 91005801
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide (CID 58748279) is (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide is O=C(NC[C@@H]1CCN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1)c1ccc(Cl)s1.
What is the InChIKey of (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is VHSNYFMRZUIHBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)21(30)25-12-14-8-10-27(13-14)22(31)26-17-5-4-15(11-16(17)24)28-9-2-1-3-20(28)29/h1-7,9,11,14H,8,10,12-13H2,(H,25,30)(H,26,31)/t14-/m0/s1.
What are the key properties of (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58748279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).