3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C28H27F3N4O3S — CID 23627959

IUPAC3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H27F3N4O3S/c1-16(2)35(26(36)19-8-10-20(11-9-19)28(29,30)31)22-15-23(39-25(22)27(37)38)18-6-4-17(5-7-18)21-14-24-32-12-3-13-34(24)33-21/h3-7,12-16,19-20H,8-11H2,1-2H3,(H,37,38)
InChIKeyFVYZVUJWNDPKEL-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.93
Rot. Bonds6

About 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 23627959) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID23627959
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H27F3N4O3S/c1-16(2)35(26(36)19-8-10-20(11-9-19)28(29,30)31)22-15-23(39-25(22)27(37)38)18-6-4-17(5-7-18)21-14-24-32-12-3-13-34(24)33-21/h3-7,12-16,19-20H,8-11H2,1-2H3,(H,37,38)
InChIKeyFVYZVUJWNDPKEL-UHFFFAOYSA-N
XLogP6.93
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
4-fluoro-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzamide
CID 44452415
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
6-(1-Benzothiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600937
6-(5-Acetylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600938
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162646700
Methyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111157
Methyl 2-({[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1297752
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1742995

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 23627959) is 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is FVYZVUJWNDPKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-16(2)35(26(36)19-8-10-20(11-9-19)28(29,30)31)22-15-23(39-25(22)27(37)38)18-6-4-17(5-7-18)21-14-24-32-12-3-13-34(24)33-21/h3-7,12-16,19-20H,8-11H2,1-2H3,(H,37,38).
What are the key properties of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23627959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).