(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

C19H20ClN5O4S — CID 118952784

IUPAC(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ncccc12
InChIInChI=1S/C19H20ClN5O4S/c1-11-17(18(20)24(2)22-11)30(28,29)23-14-5-6-15(16-13(14)4-3-8-21-16)25-9-7-12(10-25)19(26)27/h3-6,8,12,23H,7,9-10H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyYSPRDCVXBDSTJU-GFCCVEGCSA-N
MW449.92 g/mol
LogP2.64
Rot. Bonds5

About (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952784) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952784
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ncccc12
InChIInChI=1S/C19H20ClN5O4S/c1-11-17(18(20)24(2)22-11)30(28,29)23-14-5-6-15(16-13(14)4-3-8-21-16)25-9-7-12(10-25)19(26)27/h3-6,8,12,23H,7,9-10H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyYSPRDCVXBDSTJU-GFCCVEGCSA-N
XLogP2.64
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (CID 118952784) is (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ncccc12.
What is the InChIKey of (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is YSPRDCVXBDSTJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-11-17(18(20)24(2)22-11)30(28,29)23-14-5-6-15(16-13(14)4-3-8-21-16)25-9-7-12(10-25)19(26)27/h3-6,8,12,23H,7,9-10H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 449.92 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).