[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone

C24H20BrClFN5O — CID 67540868

IUPAC[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(Br)cnn2c1Nc1cccc(F)c1Cl)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H20BrClFN5O/c25-18-14-29-32-22(30-20-8-4-7-19(27)21(20)26)17(13-28-23(18)32)24(33)31-11-9-16(10-12-31)15-5-2-1-3-6-15/h1-8,13-14,16,30H,9-12H2
InChIKeyXNEYYDQDNPFXAO-UHFFFAOYSA-N
MW528.81 g/mol
LogP6.05
Rot. Bonds4

About [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone

[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 67540868) has the molecular formula C24H20BrClFN5O and a molecular weight of 528.81 g/mol. Its IUPAC name is [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID67540868
Molecular FormulaC24H20BrClFN5O
Molecular Weight528.81 g/mol
Exact Mass527.05
IUPAC Name[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1cnc2c(Br)cnn2c1Nc1cccc(F)c1Cl)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H20BrClFN5O/c25-18-14-29-32-22(30-20-8-4-7-19(27)21(20)26)17(13-28-23(18)32)24(33)31-11-9-16(10-12-31)15-5-2-1-3-6-15/h1-8,13-14,16,30H,9-12H2
InChIKeyXNEYYDQDNPFXAO-UHFFFAOYSA-N
XLogP6.05
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone (CID 67540868) is [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone is O=C(c1cnc2c(Br)cnn2c1Nc1cccc(F)c1Cl)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is XNEYYDQDNPFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClFN5O/c25-18-14-29-32-22(30-20-8-4-7-19(27)21(20)26)17(13-28-23(18)32)24(33)31-11-9-16(10-12-31)15-5-2-1-3-6-15/h1-8,13-14,16,30H,9-12H2.
What are the key properties of [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 528.81 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 67540868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).