2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C15H12Cl2FN3O4S — CID 87422112

IUPAC2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H12Cl2FN3O4S/c16-11-5-8(18)1-2-12(11)26(24,25)9-3-4-21(7-9)13-10(14(22)23)6-19-15(17)20-13/h1-2,5-6,9H,3-4,7H2,(H,22,23)/t9-/m0/s1
InChIKeyMSMCGNVJGDDYKP-VIFPVBQESA-N
MW420.25 g/mol
LogP2.67
Rot. Bonds4

About 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 87422112) has the molecular formula C15H12Cl2FN3O4S and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID87422112
Molecular FormulaC15H12Cl2FN3O4S
Molecular Weight420.25 g/mol
Exact Mass418.99
IUPAC Name2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H12Cl2FN3O4S/c16-11-5-8(18)1-2-12(11)26(24,25)9-3-4-21(7-9)13-10(14(22)23)6-19-15(17)20-13/h1-2,5-6,9H,3-4,7H2,(H,22,23)/t9-/m0/s1
InChIKeyMSMCGNVJGDDYKP-VIFPVBQESA-N
XLogP2.67
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 87422112) is 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is MSMCGNVJGDDYKP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12Cl2FN3O4S/c16-11-5-8(18)1-2-12(11)26(24,25)9-3-4-21(7-9)13-10(14(22)23)6-19-15(17)20-13/h1-2,5-6,9H,3-4,7H2,(H,22,23)/t9-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 420.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 87422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).