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

C22H20ClFN4O4S — CID 11979006

IUPAC5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
InChIKeyARAVOODWJJJNBY-IRXDYDNUSA-N
MW490.94 g/mol
LogP2.11
Rot. Bonds6

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

5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 11979006) has the molecular formula C22H20ClFN4O4S and a molecular weight of 490.94 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID11979006
Molecular FormulaC22H20ClFN4O4S
Molecular Weight490.94 g/mol
Exact Mass490.09
IUPAC Name5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
InChIKeyARAVOODWJJJNBY-IRXDYDNUSA-N
XLogP2.11
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide (CID 11979006) is 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is ARAVOODWJJJNBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1.
What are the key properties of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 490.94 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11979006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).