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

C25H24ClFN4O3S — CID 45271581

IUPAC5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1CC(NC(=O)c2ccc(Cl)s2)C(C2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H24ClFN4O3S/c26-22-9-8-21(35-22)25(34)29-20-13-30(12-17(20)15-4-5-15)14-23(32)28-19-7-6-16(11-18(19)27)31-10-2-1-3-24(31)33/h1-3,6-11,15,17,20H,4-5,12-14H2,(H,28,32)(H,29,34)
InChIKeySSZSOJSKTSKNPE-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.77
Rot. Bonds7

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

5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 45271581) has the molecular formula C25H24ClFN4O3S and a molecular weight of 515.01 g/mol. Its IUPAC name is 5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID45271581
Molecular FormulaC25H24ClFN4O3S
Molecular Weight515.01 g/mol
Exact Mass514.12
IUPAC Name5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1CC(NC(=O)c2ccc(Cl)s2)C(C2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H24ClFN4O3S/c26-22-9-8-21(35-22)25(34)29-20-13-30(12-17(20)15-4-5-15)14-23(32)28-19-7-6-16(11-18(19)27)31-10-2-1-3-24(31)33/h1-3,6-11,15,17,20H,4-5,12-14H2,(H,28,32)(H,29,34)
InChIKeySSZSOJSKTSKNPE-UHFFFAOYSA-N
XLogP3.77
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-((2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl)-methyl)-4-hydroxy-pyrrolidin-3-yl)-amide
CID 11979006
5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 42628060
5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenylcarbamoyl]-methyl}-pyrrolidin-3-YL)-amide
CID 42628063
5-chloro-N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10274887
5-Chloro-N-[(3s,4s)-1-(2-{[2-Fluoro-4-(2-Oxopyridin-1(2h)-Yl)phenyl]amino}-2-Oxoethyl)-4-Methoxypyrrolidin-3-Yl]thiophene-2-Carboxamide
CID 11979007
5-chloro-thiophene-2-carboxylic acid ((3R,5S)-1-{[2-fluoro-4-(2-oxo-pyridin-1-yl)-phenylcarbamoyl]-methyl}-5-hydroxymethyl-pyrrolidin-3-yl)-amide
CID 42628061
(4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide
CID 42628062
N-((3R,4S)-1-acetyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)-5-chlorothiophene-2-carboxamide
CID 44434818
5-chloro-N-((3R,4S)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 11396607
cis-5-chloro-N-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)thiophene-2-carboxamide
CID 11408532
5-chloro-N-((3S,4S)-4-ethoxy-1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenylamino)-2-oxoethyl)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 11979125
5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenylamino)-2-oxoethyl)-4-(2-hydroxyethoxy)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 11979126

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-cyclopropyl-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-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 45271581) is 5-chloro-N-[4-cyclopropyl-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-[4-cyclopropyl-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-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1CC(NC(=O)c2ccc(Cl)s2)C(C2CC2)C1)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is SSZSOJSKTSKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3S/c26-22-9-8-21(35-22)25(34)29-20-13-30(12-17(20)15-4-5-15)14-23(32)28-19-7-6-16(11-18(19)27)31-10-2-1-3-24(31)33/h1-3,6-11,15,17,20H,4-5,12-14H2,(H,28,32)(H,29,34).
What are the key properties of 5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-cyclopropyl-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 45271581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).