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

C25H19ClFN7S — CID 11584233

IUPAC7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C25H19ClFN7S/c1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18/h3-11,13H,2,14H2,1H3,(H2,30,31,32,33)
InChIKeySODDVTPFFSLQOU-UHFFFAOYSA-N
MW503.99 g/mol
LogP6.65
Rot. Bonds7

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

7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 11584233) has the molecular formula C25H19ClFN7S and a molecular weight of 503.99 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID11584233
Molecular FormulaC25H19ClFN7S
Molecular Weight503.99 g/mol
Exact Mass503.11
IUPAC Name7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C25H19ClFN7S/c1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18/h3-11,13H,2,14H2,1H3,(H2,30,31,32,33)
InChIKeySODDVTPFFSLQOU-UHFFFAOYSA-N
XLogP6.65
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 11584233) is 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is SODDVTPFFSLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7S/c1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18/h3-11,13H,2,14H2,1H3,(H2,30,31,32,33).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 503.99 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 11584233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).