(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

C26H27ClFN5O5S — CID 58748182

IUPAC(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
SMILESCN(CCO)C(=O)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H27ClFN5O5S/c1-31(10-11-34)26(38)17-13-32(14-20(17)30-25(37)21-7-8-22(27)39-21)15-23(35)29-19-6-5-16(12-18(19)28)33-9-3-2-4-24(33)36/h2-9,12,17,20,34H,10-11,13-15H2,1H3,(H,29,35)(H,30,37)/t17-,20-/m0/s1
InChIKeyHWQUAEXFNMBVPX-PXNSSMCTSA-N
MW576.05 g/mol
LogP1.81
Rot. Bonds9

About (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

(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 (PubChem CID 58748182) has the molecular formula C26H27ClFN5O5S and a molecular weight of 576.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58748182
Molecular FormulaC26H27ClFN5O5S
Molecular Weight576.05 g/mol
Exact Mass575.14
IUPAC Name(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
SMILESCN(CCO)C(=O)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H27ClFN5O5S/c1-31(10-11-34)26(38)17-13-32(14-20(17)30-25(37)21-7-8-22(27)39-21)15-23(35)29-19-6-5-16(12-18(19)28)33-9-3-2-4-24(33)36/h2-9,12,17,20,34H,10-11,13-15H2,1H3,(H,29,35)(H,30,37)/t17-,20-/m0/s1
InChIKeyHWQUAEXFNMBVPX-PXNSSMCTSA-N
XLogP1.81
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.05
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-[1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 45270763
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
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-[(3S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 42643176
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
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
(3S)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 58748279
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
(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-[[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCO)C(=O)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of (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?
The InChIKey is HWQUAEXFNMBVPX-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H27ClFN5O5S/c1-31(10-11-34)26(38)17-13-32(14-20(17)30-25(37)21-7-8-22(27)39-21)15-23(35)29-19-6-5-16(12-18(19)28)33-9-3-2-4-24(33)36/h2-9,12,17,20,34H,10-11,13-15H2,1H3,(H,29,35)(H,30,37)/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.05 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58748182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).