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

C29H22ClFN4O4S — CID 24936669

IUPAC3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C29H22ClFN4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38)
InChIKeyRDRKSPMFAPTFDX-UHFFFAOYSA-N
MW577.04 g/mol
LogP6.44
Rot. Bonds6

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

3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936669) has the molecular formula C29H22ClFN4O4S and a molecular weight of 577.04 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936669
Molecular FormulaC29H22ClFN4O4S
Molecular Weight577.04 g/mol
Exact Mass576.10
IUPAC Name3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C29H22ClFN4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38)
InChIKeyRDRKSPMFAPTFDX-UHFFFAOYSA-N
XLogP6.44
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 56.44
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)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936669) is 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)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)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)c1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is RDRKSPMFAPTFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN4O4S/c30-19-6-7-21(22(31)14-19)28(36)35(20-8-12-39-13-9-20)24-16-25(40-27(24)29(37)38)18-4-2-17(3-5-18)23-15-26-32-10-1-11-34(26)33-23/h1-7,10-11,14-16,20H,8-9,12-13H2,(H,37,38).
What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 577.04 g/mol, XLogP of 6.44, 6 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)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).