4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole

C26H31FN6O4S — CID 56940763

IUPAC4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nn(C)c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c1
InChIInChI=1S/C26H31FN6O4S/c1-30(2)38(36,37)29-21-6-4-5-19(13-21)20-9-10-22(23(27)14-20)24-28-31(3)26(35)33(24)16-17-11-12-32(15-17)25(34)18-7-8-18/h4-6,9-10,13-14,17-18,29H,7-8,11-12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyKUCDDWKYUREXPY-QGZVFWFLSA-N
MW542.64 g/mol
LogP2.53
Rot. Bonds8

About 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole (PubChem CID 56940763) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole
PubChem CID56940763
Molecular FormulaC26H31FN6O4S
Molecular Weight542.64 g/mol
Exact Mass542.21
IUPAC Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nn(C)c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c1
InChIInChI=1S/C26H31FN6O4S/c1-30(2)38(36,37)29-21-6-4-5-19(13-21)20-9-10-22(23(27)14-20)24-28-31(3)26(35)33(24)16-17-11-12-32(15-17)25(34)18-7-8-18/h4-6,9-10,13-14,17-18,29H,7-8,11-12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyKUCDDWKYUREXPY-QGZVFWFLSA-N
XLogP2.53
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
CID 77148169
7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole
CID 66582174
5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 66800656
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one
CID 159892244
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039
3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
CID 130279195
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 56942979
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 66806768
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 56941645

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole?
The IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole (CID 56940763) is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole?
The canonical SMILES for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole is CN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nn(C)c(=O)n3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole?
The InChIKey is KUCDDWKYUREXPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-30(2)38(36,37)29-21-6-4-5-19(13-21)20-9-10-22(23(27)14-20)24-28-31(3)26(35)33(24)16-17-11-12-32(15-17)25(34)18-7-8-18/h4-6,9-10,13-14,17-18,29H,7-8,11-12,15-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole?
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole has a molecular weight of 542.64 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole is sourced from PubChem (CID 56940763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).