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

C35H31ClN10O6S2 — CID 123546012

IUPAC2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccncc1
InChIInChI=1S/C20H21ClN6O3S.C15H10N4O3S/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;20-13(9-1-3-16-4-2-9)19-14-12(15(21)22)10(8-23-14)11-7-17-5-6-18-11/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30);1-8H,(H,19,20)(H,21,22)
InChIKeyKCIJIRSXOHRBOA-UHFFFAOYSA-N
MW787.28 g/mol
LogP6.39
Rot. Bonds9

About 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 123546012) has the molecular formula C35H31ClN10O6S2 and a molecular weight of 787.28 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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
PubChem CID123546012
Molecular FormulaC35H31ClN10O6S2
Molecular Weight787.28 g/mol
Exact Mass786.16
IUPAC Name2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccncc1
InChIInChI=1S/C20H21ClN6O3S.C15H10N4O3S/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;20-13(9-1-3-16-4-2-9)19-14-12(15(21)22)10(8-23-14)11-7-17-5-6-18-11/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30);1-8H,(H,19,20)(H,21,22)
InChIKeyKCIJIRSXOHRBOA-UHFFFAOYSA-N
XLogP6.39
TPSA218.31 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.28
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Launch Full Analysis

Related Compounds

4-[1-(4-Chlorophenyl)pyrazol-4-yl]-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 46184353
2-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 46185625
4-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 58191491
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58337813
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 67307410
5-Tert-butyl-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 67308205
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 89974628
2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid
CID 91450845
2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 123606555
2-[(3-Methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 123714153
2-[6-[5-[[4-Carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 123753433
2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 157173489

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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid (CID 123546012) is 2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1ccncc1.
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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is KCIJIRSXOHRBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S.C15H10N4O3S/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;20-13(9-1-3-16-4-2-9)19-14-12(15(21)22)10(8-23-14)11-7-17-5-6-18-11/h8-10H,3-7H2,1-2H3,(H,25,28)(H,29,30);1-8H,(H,19,20)(H,21,22).
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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 787.28 g/mol, XLogP of 6.39, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123546012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).