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

C23H22ClFN4O4S — CID 42628061

IUPAC5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C23H22ClFN4O4S/c24-20-7-6-19(34-20)23(33)26-14-9-16(13-30)28(11-14)12-21(31)27-18-5-4-15(10-17(18)25)29-8-2-1-3-22(29)32/h1-8,10,14,16,30H,9,11-13H2,(H,26,33)(H,27,31)/t14-,16+/m1/s1
InChIKeyFMLMGXAAZAZCMG-ZBFHGGJFSA-N
MW504.97 g/mol
LogP2.50
Rot. Bonds7

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

5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 42628061) has the molecular formula C23H22ClFN4O4S and a molecular weight of 504.97 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID42628061
Molecular FormulaC23H22ClFN4O4S
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC Name5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C23H22ClFN4O4S/c24-20-7-6-19(34-20)23(33)26-14-9-16(13-30)28(11-14)12-21(31)27-18-5-4-15(10-17(18)25)29-8-2-1-3-22(29)32/h1-8,10,14,16,30H,9,11-13H2,(H,26,33)(H,27,31)/t14-,16+/m1/s1
InChIKeyFMLMGXAAZAZCMG-ZBFHGGJFSA-N
XLogP2.50
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 42628061) is 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is FMLMGXAAZAZCMG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S/c24-20-7-6-19(34-20)23(33)26-14-9-16(13-30)28(11-14)12-21(31)27-18-5-4-15(10-17(18)25)29-8-2-1-3-22(29)32/h1-8,10,14,16,30H,9,11-13H2,(H,26,33)(H,27,31)/t14-,16+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 504.97 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,5S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-5-(hydroxymethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42628061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).