3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C27H20ClFN4O3S — CID 24936402

IUPAC3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H20ClFN4O3S/c1-15(2)33(26(34)19-9-8-18(28)12-20(19)29)22-14-23(37-25(22)27(35)36)17-6-4-16(5-7-17)21-13-24-30-10-3-11-32(24)31-21/h3-15H,1-2H3,(H,35,36)
InChIKeyMLJYLOWIHXJKHQ-UHFFFAOYSA-N
MW535.00 g/mol
LogP6.67
Rot. Bonds6

About 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936402) has the molecular formula C27H20ClFN4O3S and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936402
Molecular FormulaC27H20ClFN4O3S
Molecular Weight535.00 g/mol
Exact Mass534.09
IUPAC Name3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H20ClFN4O3S/c1-15(2)33(26(34)19-9-8-18(28)12-20(19)29)22-14-23(37-25(22)27(35)36)17-6-4-16(5-7-17)21-13-24-30-10-3-11-32(24)31-21/h3-15H,1-2H3,(H,35,36)
InChIKeyMLJYLOWIHXJKHQ-UHFFFAOYSA-N
XLogP6.67
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936402) is 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is MLJYLOWIHXJKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3S/c1-15(2)33(26(34)19-9-8-18(28)12-20(19)29)22-14-23(37-25(22)27(35)36)17-6-4-16(5-7-17)21-13-24-30-10-3-11-32(24)31-21/h3-15H,1-2H3,(H,35,36).
What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 535.00 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).