2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C20H14BrF2N5S — CID 146267863

IUPAC2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H14BrF2N5S/c1-3-15-19(16-8-13(21)14(23)10-28(16)26-15)27(2)20-25-18(17(9-24)29-20)11-4-6-12(22)7-5-11/h4-8,10H,3H2,1-2H3
InChIKeyISJQHAFJPNZHET-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.70
Rot. Bonds4

About 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267863) has the molecular formula C20H14BrF2N5S and a molecular weight of 474.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267863
Molecular FormulaC20H14BrF2N5S
Molecular Weight474.33 g/mol
Exact Mass473.01
IUPAC Name2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H14BrF2N5S/c1-3-15-19(16-8-13(21)14(23)10-28(16)26-15)27(2)20-25-18(17(9-24)29-20)11-4-6-12(22)7-5-11/h4-8,10H,3H2,1-2H3
InChIKeyISJQHAFJPNZHET-UHFFFAOYSA-N
XLogP5.70
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.70
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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267863) is 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2cc(F)c(Br)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ISJQHAFJPNZHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5S/c1-3-15-19(16-8-13(21)14(23)10-28(16)26-15)27(2)20-25-18(17(9-24)29-20)11-4-6-12(22)7-5-11/h4-8,10H,3H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 474.33 g/mol, XLogP of 5.70, 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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).