2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C20H15BrFN5S — CID 155643885

IUPAC2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCC1N=C2C(C)=NC(Br)=C2C=C1Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H15BrFN5S/c1-3-14-15(8-13-17(25-14)10(2)24-19(13)21)26-20-27-18(16(9-23)28-20)11-4-6-12(22)7-5-11/h4-8,14H,3H2,1-2H3,(H,26,27)
InChIKeyKFWRAKHCIUGXCX-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.43
Rot. Bonds4

About 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 155643885) has the molecular formula C20H15BrFN5S and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID155643885
Molecular FormulaC20H15BrFN5S
Molecular Weight456.34 g/mol
Exact Mass455.02
IUPAC Name2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCC1N=C2C(C)=NC(Br)=C2C=C1Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H15BrFN5S/c1-3-14-15(8-13-17(25-14)10(2)24-19(13)21)26-20-27-18(16(9-23)28-20)11-4-6-12(22)7-5-11/h4-8,14H,3H2,1-2H3,(H,26,27)
InChIKeyKFWRAKHCIUGXCX-UHFFFAOYSA-N
XLogP5.43
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 155643885) is 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCC1N=C2C(C)=NC(Br)=C2C=C1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is KFWRAKHCIUGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5S/c1-3-14-15(8-13-17(25-14)10(2)24-19(13)21)26-20-27-18(16(9-23)28-20)11-4-6-12(22)7-5-11/h4-8,14H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 456.34 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethyl-7-methyl-2H-pyrrolo[3,4-b]pyridin-3-yl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155643885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).