4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

C20H21ClN6O3S — CID 58191491

IUPAC4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O
InChIInChI=1S/C20H21ClN6O3S/c1-11-12(8-22-20(24-11)27-6-4-3-5-7-27)16-15(19(29)30)14(10-31-16)25-18(28)13-9-23-26(2)17(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyNNXHPJIRKLNXPU-UHFFFAOYSA-N
MW460.95 g/mol
LogP3.84
Rot. Bonds5

About 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 58191491) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID58191491
Molecular FormulaC20H21ClN6O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Name4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O
InChIInChI=1S/C20H21ClN6O3S/c1-11-12(8-22-20(24-11)27-6-4-3-5-7-27)16-15(19(29)30)14(10-31-16)25-18(28)13-9-23-26(2)17(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyNNXHPJIRKLNXPU-UHFFFAOYSA-N
XLogP3.84
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 58191491) is 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.
What is the InChIKey of 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is NNXHPJIRKLNXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S/c1-11-12(8-22-20(24-11)27-6-4-3-5-7-27)16-15(19(29)30)14(10-31-16)25-18(28)13-9-23-26(2)17(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 460.95 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).