2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile

C28H25FN6S — CID 148924633

IUPAC2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile
SMILESCc1nc2cc(-c3ncc4c(ncn4CC4CCN(C)CC4)c3-c3ccc(C#N)c(F)c3)ccc2s1
InChIInChI=1S/C28H25FN6S/c1-17-33-23-12-20(5-6-25(23)36-17)27-26(19-3-4-21(13-30)22(29)11-19)28-24(14-31-27)35(16-32-28)15-18-7-9-34(2)10-8-18/h3-6,11-12,14,16,18H,7-10,15H2,1-2H3
InChIKeyPKTFGDCZVSXWOI-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.04
Rot. Bonds4

About 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile

2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile (PubChem CID 148924633) has the molecular formula C28H25FN6S and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile
PubChem CID148924633
Molecular FormulaC28H25FN6S
Molecular Weight496.62 g/mol
Exact Mass496.18
IUPAC Name2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile
SMILESCc1nc2cc(-c3ncc4c(ncn4CC4CCN(C)CC4)c3-c3ccc(C#N)c(F)c3)ccc2s1
InChIInChI=1S/C28H25FN6S/c1-17-33-23-12-20(5-6-25(23)36-17)27-26(19-3-4-21(13-30)22(29)11-19)28-24(14-31-27)35(16-32-28)15-18-7-9-34(2)10-8-18/h3-6,11-12,14,16,18H,7-10,15H2,1-2H3
InChIKeyPKTFGDCZVSXWOI-UHFFFAOYSA-N
XLogP6.04
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile (CID 148924633) is 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile is Cc1nc2cc(-c3ncc4c(ncn4CC4CCN(C)CC4)c3-c3ccc(C#N)c(F)c3)ccc2s1.
What is the InChIKey of 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The InChIKey is PKTFGDCZVSXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6S/c1-17-33-23-12-20(5-6-25(23)36-17)27-26(19-3-4-21(13-30)22(29)11-19)28-24(14-31-27)35(16-32-28)15-18-7-9-34(2)10-8-18/h3-6,11-12,14,16,18H,7-10,15H2,1-2H3.
What are the key properties of 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile?
2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile has a molecular weight of 496.62 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 148924633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).