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

C27H20ClFN4O4S — CID 24936538

IUPAC3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H20ClFN4O4S/c1-37-12-11-32(26(34)19-8-7-18(28)13-20(19)29)22-15-23(38-25(22)27(35)36)17-5-3-16(4-6-17)21-14-24-30-9-2-10-33(24)31-21/h2-10,13-15H,11-12H2,1H3,(H,35,36)
InChIKeyUNVOEGGRPPKHKA-UHFFFAOYSA-N
MW551.00 g/mol
LogP5.91
Rot. Bonds8

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

3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936538) has the molecular formula C27H20ClFN4O4S and a molecular weight of 551.00 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936538
Molecular FormulaC27H20ClFN4O4S
Molecular Weight551.00 g/mol
Exact Mass550.09
IUPAC Name3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
InChIInChI=1S/C27H20ClFN4O4S/c1-37-12-11-32(26(34)19-8-7-18(28)13-20(19)29)22-15-23(38-25(22)27(35)36)17-5-3-16(4-6-17)21-14-24-30-9-2-10-33(24)31-21/h2-10,13-15H,11-12H2,1H3,(H,35,36)
InChIKeyUNVOEGGRPPKHKA-UHFFFAOYSA-N
XLogP5.91
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936538) is 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is COCCN(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is UNVOEGGRPPKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O4S/c1-37-12-11-32(26(34)19-8-7-18(28)13-20(19)29)22-15-23(38-25(22)27(35)36)17-5-3-16(4-6-17)21-14-24-30-9-2-10-33(24)31-21/h2-10,13-15H,11-12H2,1H3,(H,35,36).
What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 551.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).