(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C21H24ClF2N3O3S — CID 172737144

IUPAC(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2cc(S(N)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C21H24ClF2N3O3S/c1-21(2,3)27-11-12(23)9-18(27)20(28)26-17-6-4-5-14(19(17)24)15-10-13(31(25,29)30)7-8-16(15)22/h4-8,10,12,18H,9,11H2,1-3H3,(H,26,28)(H2,25,29,30)/t12-,18+/m1/s1
InChIKeyIPDPDDQTGKECNS-XIKOKIGWSA-N
MW471.96 g/mol
LogP3.94
Rot. Bonds4

About (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 172737144) has the molecular formula C21H24ClF2N3O3S and a molecular weight of 471.96 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID172737144
Molecular FormulaC21H24ClF2N3O3S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2cc(S(N)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C21H24ClF2N3O3S/c1-21(2,3)27-11-12(23)9-18(27)20(28)26-17-6-4-5-14(19(17)24)15-10-13(31(25,29)30)7-8-16(15)22/h4-8,10,12,18H,9,11H2,1-3H3,(H,26,28)(H2,25,29,30)/t12-,18+/m1/s1
InChIKeyIPDPDDQTGKECNS-XIKOKIGWSA-N
XLogP3.94
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126622589
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
CID 126647433
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118341744
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620
(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323385
N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
CID 126622933
(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135182510
1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123295574
1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123489032
(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 166883765

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 172737144) is (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(C)(C)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2cc(S(N)(=O)=O)ccc2Cl)c1F.
What is the InChIKey of (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IPDPDDQTGKECNS-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S/c1-21(2,3)27-11-12(23)9-18(27)20(28)26-17-6-4-5-14(19(17)24)15-10-13(31(25,29)30)7-8-16(15)22/h4-8,10,12,18H,9,11H2,1-3H3,(H,26,28)(H2,25,29,30)/t12-,18+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 172737144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).