3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid

C28H30N6O4S — CID 164548002

IUPAC3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid
SMILESCc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3cccc(C(=O)O)c3)sc12
InChIInChI=1S/C28H30N6O4S/c1-17-22(13-20(14-30-17)24(35)29-9-11-33-10-5-8-28(33,2)3)32-25(36)21-15-31-34-16-23(39-26(21)34)18-6-4-7-19(12-18)27(37)38/h4,6-7,12-16H,5,8-11H2,1-3H3,(H,29,35)(H,32,36)(H,37,38)
InChIKeyVMOZWVAAQHNYPC-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.32
Rot. Bonds8

About 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid

3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid (PubChem CID 164548002) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid
PubChem CID164548002
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid
SMILESCc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3cccc(C(=O)O)c3)sc12
InChIInChI=1S/C28H30N6O4S/c1-17-22(13-20(14-30-17)24(35)29-9-11-33-10-5-8-28(33,2)3)32-25(36)21-15-31-34-16-23(39-26(21)34)18-6-4-7-19(12-18)27(37)38/h4,6-7,12-16H,5,8-11H2,1-3H3,(H,29,35)(H,32,36)(H,37,38)
InChIKeyVMOZWVAAQHNYPC-UHFFFAOYSA-N
XLogP4.32
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid with MolForge

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Related Compounds

5-[[2-[1-(2-Fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 170635870
Methyl 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylate
CID 170635908
N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635955
US20240109917, Example 153
CID 164547080
US20240109917, Example 219
CID 164547096
US20240109917, Example 360
CID 164547118
US20240109917, Example 224
CID 164547136
US20240109917, Example 160
CID 164547140
US20240109917, Example 173
CID 164547153
US20240109917, Example 220
CID 164547193
US20240109917, Example 361
CID 164547209
US20240109917, Example 213
CID 164547221

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid (CID 164548002) is 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid is Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3cccc(C(=O)O)c3)sc12.
What is the InChIKey of 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid?
The InChIKey is VMOZWVAAQHNYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-17-22(13-20(14-30-17)24(35)29-9-11-33-10-5-8-28(33,2)3)32-25(36)21-15-31-34-16-23(39-26(21)34)18-6-4-7-19(12-18)27(37)38/h4,6-7,12-16H,5,8-11H2,1-3H3,(H,29,35)(H,32,36)(H,37,38).
What are the key properties of 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid?
3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid has a molecular weight of 546.65 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[5,1-b][1,3]thiazol-2-yl]benzoic acid is sourced from PubChem (CID 164548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).