2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid

C28H29ClFN5O6S — CID 156623697

IUPAC2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid
SMILESCC1(C)C[C@H](CCCNC(=O)c2ccccc2C(=O)O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C28H29ClFN5O6S/c1-28(2)15-17(7-6-14-31-25(36)18-8-3-4-9-19(18)27(38)39)16-35(28)24-20(12-13-21(29)32-24)26(37)34-42(40,41)23-11-5-10-22(30)33-23/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t17-/m0/s1
InChIKeyZDIFRNQNVTYOSR-KRWDZBQOSA-N
MW618.09 g/mol
LogP3.90
Rot. Bonds10

About 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid

2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid (PubChem CID 156623697) has the molecular formula C28H29ClFN5O6S and a molecular weight of 618.09 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid
PubChem CID156623697
Molecular FormulaC28H29ClFN5O6S
Molecular Weight618.09 g/mol
Exact Mass617.15
IUPAC Name2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid
SMILESCC1(C)C[C@H](CCCNC(=O)c2ccccc2C(=O)O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C28H29ClFN5O6S/c1-28(2)15-17(7-6-14-31-25(36)18-8-3-4-9-19(18)27(38)39)16-35(28)24-20(12-13-21(29)32-24)26(37)34-42(40,41)23-11-5-10-22(30)33-23/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t17-/m0/s1
InChIKeyZDIFRNQNVTYOSR-KRWDZBQOSA-N
XLogP3.90
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.09
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid (CID 156623697) is 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid is CC1(C)C[C@H](CCCNC(=O)c2ccccc2C(=O)O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?
The InChIKey is ZDIFRNQNVTYOSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29ClFN5O6S/c1-28(2)15-17(7-6-14-31-25(36)18-8-3-4-9-19(18)27(38)39)16-35(28)24-20(12-13-21(29)32-24)26(37)34-42(40,41)23-11-5-10-22(30)33-23/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t17-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?
2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid has a molecular weight of 618.09 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 156623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).