3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C27H28N4O3S — CID 23627376

IUPAC3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H28N4O3S/c1-3-30(26(32)20-7-5-17(2)6-8-20)22-16-23(35-25(22)27(33)34)19-11-9-18(10-12-19)21-15-24-28-13-4-14-31(24)29-21/h4,9-17,20H,3,5-8H2,1-2H3,(H,33,34)
InChIKeyHPDNYWHIEYUZHZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.00
Rot. Bonds6

About 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 23627376) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID23627376
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H28N4O3S/c1-3-30(26(32)20-7-5-17(2)6-8-20)22-16-23(35-25(22)27(33)34)19-11-9-18(10-12-19)21-15-24-28-13-4-14-31(24)29-21/h4,9-17,20H,3,5-8H2,1-2H3,(H,33,34)
InChIKeyHPDNYWHIEYUZHZ-UHFFFAOYSA-N
XLogP6.00
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
5-[4-(7-Amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481662
3-{[(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylic acid
CID 2768093
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 44390181
4-fluoro-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzamide
CID 44452415
N-(3-fluoropropyl)-2-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]propanamide
CID 44452463
6-(4-Methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600543
1-(Pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600808
6-(3-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600809
6-(4-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600810
6-(5-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600936

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 23627376) is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is HPDNYWHIEYUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-30(26(32)20-7-5-17(2)6-8-20)22-16-23(35-25(22)27(33)34)19-11-9-18(10-12-19)21-15-24-28-13-4-14-31(24)29-21/h4,9-17,20H,3,5-8H2,1-2H3,(H,33,34).
What are the key properties of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 488.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23627376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).