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

C20H21ClN6O3S — CID 46185625

IUPAC2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(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)14-10-31-18(15(14)19(29)30)25-17(28)13-9-23-26(2)16(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyQMIVLCBJBPJHIQ-UHFFFAOYSA-N
MW460.95 g/mol
LogP3.84
Rot. Bonds5

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

2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 46185625) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID46185625
Molecular FormulaC20H21ClN6O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Name2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(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)14-10-31-18(15(14)19(29)30)25-17(28)13-9-23-26(2)16(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyQMIVLCBJBPJHIQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 46185625) is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.
What is the InChIKey of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is QMIVLCBJBPJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S/c1-11-12(8-22-20(24-11)27-6-4-3-5-7-27)14-10-31-18(15(14)19(29)30)25-17(28)13-9-23-26(2)16(13)21/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(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 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 46185625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).