7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C24H20ClFN6S — CID 58612249

IUPAC7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H20ClFN6S/c25-19-11-18(7-8-20(19)26)29-21-16(12-27)13-28-23-22(21)33-24(31-23)30-17-5-3-15(4-6-17)14-32-9-1-2-10-32/h3-8,11,13H,1-2,9-10,14H2,(H2,28,29,30,31)
InChIKeyXKWZRXMQMUCHOI-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.44
Rot. Bonds6

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

7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612249) has the molecular formula C24H20ClFN6S and a molecular weight of 478.98 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612249
Molecular FormulaC24H20ClFN6S
Molecular Weight478.98 g/mol
Exact Mass478.11
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H20ClFN6S/c25-19-11-18(7-8-20(19)26)29-21-16(12-27)13-28-23-22(21)33-24(31-23)30-17-5-3-15(4-6-17)14-32-9-1-2-10-32/h3-8,11,13H,1-2,9-10,14H2,(H2,28,29,30,31)
InChIKeyXKWZRXMQMUCHOI-UHFFFAOYSA-N
XLogP6.44
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612249) is 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(CN4CCCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is XKWZRXMQMUCHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6S/c25-19-11-18(7-8-20(19)26)29-21-16(12-27)13-28-23-22(21)33-24(31-23)30-17-5-3-15(4-6-17)14-32-9-1-2-10-32/h3-8,11,13H,1-2,9-10,14H2,(H2,28,29,30,31).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 478.98 g/mol, XLogP of 6.44, 6 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-[4-(pyrrolidin-1-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).