(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide

C20H22FN5O4S — CID 124975958

IUPAC(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CC[C@@](Cc3cc(-c4ccc(F)cc4)no3)(C(N)=O)C2)cnn1C
InChIInChI=1S/C20H22FN5O4S/c1-13-18(11-23-25(13)2)31(28,29)26-8-7-20(12-26,19(22)27)10-16-9-17(24-30-16)14-3-5-15(21)6-4-14/h3-6,9,11H,7-8,10,12H2,1-2H3,(H2,22,27)/t20-/m0/s1
InChIKeyLBUGKCRPPVNKLD-FQEVSTJZSA-N
MW447.49 g/mol
LogP1.63
Rot. Bonds6

About (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 124975958) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID124975958
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CC[C@@](Cc3cc(-c4ccc(F)cc4)no3)(C(N)=O)C2)cnn1C
InChIInChI=1S/C20H22FN5O4S/c1-13-18(11-23-25(13)2)31(28,29)26-8-7-20(12-26,19(22)27)10-16-9-17(24-30-16)14-3-5-15(21)6-4-14/h3-6,9,11H,7-8,10,12H2,1-2H3,(H2,22,27)/t20-/m0/s1
InChIKeyLBUGKCRPPVNKLD-FQEVSTJZSA-N
XLogP1.63
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide (CID 124975958) is (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide is Cc1c(S(=O)(=O)N2CC[C@@](Cc3cc(-c4ccc(F)cc4)no3)(C(N)=O)C2)cnn1C.
What is the InChIKey of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is LBUGKCRPPVNKLD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-13-18(11-23-25(13)2)31(28,29)26-8-7-20(12-26,19(22)27)10-16-9-17(24-30-16)14-3-5-15(21)6-4-14/h3-6,9,11H,7-8,10,12H2,1-2H3,(H2,22,27)/t20-/m0/s1.
What are the key properties of (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 124975958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).