4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

C18H13Cl2FN4S — CID 58442234

IUPAC4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
SMILESFc1cncc(CCc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1
InChIInChI=1S/C18H13Cl2FN4S/c19-12-5-14-11(7-23-18(14)24-8-12)4-15-17(20)25-16(26-15)2-1-10-3-13(21)9-22-6-10/h3,5-9H,1-2,4H2,(H,23,24)
InChIKeyBAQCINFNXQYAFS-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.24
Rot. Bonds5

About 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (PubChem CID 58442234) has the molecular formula C18H13Cl2FN4S and a molecular weight of 407.30 g/mol. Its IUPAC name is 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
PubChem CID58442234
Molecular FormulaC18H13Cl2FN4S
Molecular Weight407.30 g/mol
Exact Mass406.02
IUPAC Name4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
SMILESFc1cncc(CCc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1
InChIInChI=1S/C18H13Cl2FN4S/c19-12-5-14-11(7-23-18(14)24-8-12)4-15-17(20)25-16(26-15)2-1-10-3-13(21)9-22-6-10/h3,5-9H,1-2,4H2,(H,23,24)
InChIKeyBAQCINFNXQYAFS-UHFFFAOYSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The IUPAC name of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (CID 58442234) is 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is Fc1cncc(CCc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1.
What is the InChIKey of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The InChIKey is BAQCINFNXQYAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4S/c19-12-5-14-11(7-23-18(14)24-8-12)4-15-17(20)25-16(26-15)2-1-10-3-13(21)9-22-6-10/h3,5-9H,1-2,4H2,(H,23,24).
What are the key properties of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole has a molecular weight of 407.30 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 58442234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).