2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

C28H29ClFN5O8S — CID 135305975

IUPAC2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
SMILESCOc1c(C2CC(=O)N(S(=O)(=O)N3CCC(O)C3)C2)nn(C(=O)c2cccc(C(=O)O)c2Cl)c1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C28H29ClFN5O8S/c1-32(13-16-6-8-18(30)9-7-16)26-25(43-2)24(31-35(26)27(38)20-4-3-5-21(23(20)29)28(39)40)17-12-22(37)34(14-17)44(41,42)33-11-10-19(36)15-33/h3-9,17,19,36H,10-15H2,1-2H3,(H,39,40)
InChIKeyVKMWLRHOQMCWLL-UHFFFAOYSA-N
MW650.09 g/mol
LogP2.33
Rot. Bonds9

About 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (PubChem CID 135305975) has the molecular formula C28H29ClFN5O8S and a molecular weight of 650.09 g/mol. Its IUPAC name is 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
PubChem CID135305975
Molecular FormulaC28H29ClFN5O8S
Molecular Weight650.09 g/mol
Exact Mass649.14
IUPAC Name2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
SMILESCOc1c(C2CC(=O)N(S(=O)(=O)N3CCC(O)C3)C2)nn(C(=O)c2cccc(C(=O)O)c2Cl)c1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C28H29ClFN5O8S/c1-32(13-16-6-8-18(30)9-7-16)26-25(43-2)24(31-35(26)27(38)20-4-3-5-21(23(20)29)28(39)40)17-12-22(37)34(14-17)44(41,42)33-11-10-19(36)15-33/h3-9,17,19,36H,10-15H2,1-2H3,(H,39,40)
InChIKeyVKMWLRHOQMCWLL-UHFFFAOYSA-N
XLogP2.33
TPSA162.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.09
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (CID 135305975) is 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is COc1c(C2CC(=O)N(S(=O)(=O)N3CCC(O)C3)C2)nn(C(=O)c2cccc(C(=O)O)c2Cl)c1N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?
The InChIKey is VKMWLRHOQMCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O8S/c1-32(13-16-6-8-18(30)9-7-16)26-25(43-2)24(31-35(26)27(38)20-4-3-5-21(23(20)29)28(39)40)17-12-22(37)34(14-17)44(41,42)33-11-10-19(36)15-33/h3-9,17,19,36H,10-15H2,1-2H3,(H,39,40).
What are the key properties of 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?
2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid has a molecular weight of 650.09 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-5-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 135305975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).