2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C20H15BrFN5S — CID 146267665

IUPAC2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H15BrFN5S/c1-3-15-19(16-10-13(21)8-9-27(16)25-15)26(2)20-24-18(17(11-23)28-20)12-4-6-14(22)7-5-12/h4-10H,3H2,1-2H3
InChIKeyGQVNXRMCLJYPDH-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.56
Rot. Bonds4

About 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267665) has the molecular formula C20H15BrFN5S and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267665
Molecular FormulaC20H15BrFN5S
Molecular Weight456.34 g/mol
Exact Mass455.02
IUPAC Name2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H15BrFN5S/c1-3-15-19(16-10-13(21)8-9-27(16)25-15)26(2)20-24-18(17(11-23)28-20)12-4-6-14(22)7-5-12/h4-10H,3H2,1-2H3
InChIKeyGQVNXRMCLJYPDH-UHFFFAOYSA-N
XLogP5.56
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267665) is 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GQVNXRMCLJYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5S/c1-3-15-19(16-10-13(21)8-9-27(16)25-15)26(2)20-24-18(17(11-23)28-20)12-4-6-14(22)7-5-12/h4-10H,3H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 456.34 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).