N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide

C21H22FN3O4S — CID 74763838

IUPACN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CS(=O)(=O)C1
InChIInChI=1S/C21H22FN3O4S/c22-15-5-1-13(2-6-15)9-18-16(14-3-4-14)7-8-17(24-18)20(27)25-21(10-19(23)26)11-30(28,29)12-21/h1-2,5-8,14H,3-4,9-12H2,(H2,23,26)(H,25,27)
InChIKeyBAGYVUOKBZQDNO-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.46
Rot. Bonds7

About N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide

N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide (PubChem CID 74763838) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
PubChem CID74763838
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CS(=O)(=O)C1
InChIInChI=1S/C21H22FN3O4S/c22-15-5-1-13(2-6-15)9-18-16(14-3-4-14)7-8-17(24-18)20(27)25-21(10-19(23)26)11-30(28,29)12-21/h1-2,5-8,14H,3-4,9-12H2,(H2,23,26)(H,25,27)
InChIKeyBAGYVUOKBZQDNO-UHFFFAOYSA-N
XLogP1.46
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-6-[(4-fluorophenyl)methyl]pyridine-2-carbohydrazide
CID 71087968
5-Cyclopropyl-6-(2-methyl-propane-1-sulfonyl)-pyridine-2-carboxylic acid (1-ethyl-1-methylcarbamoyl-propyl)-amide
CID 71093640
5-Cyclopropyl-6-(2-methyl-propane-1-sulfonyl)-pyridine-2-carboxylic acid ((S)-1-carbamoyl-3-methyl-butyl)-amide
CID 71105736
5-cyclopropyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-(2-methylpropylsulfonyl)pyridine-2-carboxamide
CID 71113183
N-[3-(2-Amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(3-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 76285876
N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 131954200
5-Cyclopropyl-6-(2-methyl-propane-1-sulfonyl)-pyridine-2-carboxylic acid (3-carbamoylmethyl-oxetan-3-yl)-amide
CID 76287083
N-[3-(2-Amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide
CID 90213845
6-[3-(3-fluorophenyl)-1,1,4-trioxo-1,3-thiazolidin-2-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide
CID 177650259
US10519118, Example 165
CID 122488666
1-[6-[(3-Fluorophenyl)methyl]pyridine-2-carbonyl]azetidine-3-carboxamide
CID 110090415
N-[1-[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]cyclopropyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 15952819

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide (CID 74763838) is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide is NC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CS(=O)(=O)C1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The InChIKey is BAGYVUOKBZQDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-15-5-1-13(2-6-15)9-18-16(14-3-4-14)7-8-17(24-18)20(27)25-21(10-19(23)26)11-30(28,29)12-21/h1-2,5-8,14H,3-4,9-12H2,(H2,23,26)(H,25,27).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 74763838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).