7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C18H9Cl2FN6S — CID 58612204

IUPAC7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(Cl)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H9Cl2FN6S/c19-12-5-10(1-3-13(12)21)25-15-9(6-22)7-24-17-16(15)28-18(27-17)26-11-2-4-14(20)23-8-11/h1-5,7-8H,(H2,24,25,26,27)
InChIKeyFGEYDCBFNNRJNA-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.89
Rot. Bonds4

About 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612204) has the molecular formula C18H9Cl2FN6S and a molecular weight of 431.28 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612204
Molecular FormulaC18H9Cl2FN6S
Molecular Weight431.28 g/mol
Exact Mass430.00
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(Cl)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H9Cl2FN6S/c19-12-5-10(1-3-13(12)21)25-15-9(6-22)7-24-17-16(15)28-18(27-17)26-11-2-4-14(20)23-8-11/h1-5,7-8H,(H2,24,25,26,27)
InChIKeyFGEYDCBFNNRJNA-UHFFFAOYSA-N
XLogP5.89
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612204) is 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(Cl)nc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is FGEYDCBFNNRJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2FN6S/c19-12-5-10(1-3-13(12)21)25-15-9(6-22)7-24-17-16(15)28-18(27-17)26-11-2-4-14(20)23-8-11/h1-5,7-8H,(H2,24,25,26,27).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 431.28 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-2-[(6-chloro-3-pyridinyl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).