(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile

C28H21FN6OS — CID 71017577

IUPAC(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
SMILESCn1cc(-c2ccc3ncc(-c4ccc5nc([C@@H](O)CCC#N)sc5c4)n3c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H21FN6OS/c1-34-16-21(27(33-34)17-4-8-20(29)9-5-17)19-7-11-26-31-14-23(35(26)15-19)18-6-10-22-25(13-18)37-28(32-22)24(36)3-2-12-30/h4-11,13-16,24,36H,2-3H2,1H3/t24-/m0/s1
InChIKeyCFUJLRULXQKLNN-DEOSSOPVSA-N
MW508.58 g/mol
LogP6.15
Rot. Bonds6

About (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile

(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile (PubChem CID 71017577) has the molecular formula C28H21FN6OS and a molecular weight of 508.58 g/mol. Its IUPAC name is (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
PubChem CID71017577
Molecular FormulaC28H21FN6OS
Molecular Weight508.58 g/mol
Exact Mass508.15
IUPAC Name(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
SMILESCn1cc(-c2ccc3ncc(-c4ccc5nc([C@@H](O)CCC#N)sc5c4)n3c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H21FN6OS/c1-34-16-21(27(33-34)17-4-8-20(29)9-5-17)19-7-11-26-31-14-23(35(26)15-19)18-6-10-22-25(13-18)37-28(32-22)24(36)3-2-12-30/h4-11,13-16,24,36H,2-3H2,1H3/t24-/m0/s1
InChIKeyCFUJLRULXQKLNN-DEOSSOPVSA-N
XLogP6.15
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The IUPAC name of (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile (CID 71017577) is (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile.
What is the SMILES notation for (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The canonical SMILES for (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile is Cn1cc(-c2ccc3ncc(-c4ccc5nc([C@@H](O)CCC#N)sc5c4)n3c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The InChIKey is CFUJLRULXQKLNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21FN6OS/c1-34-16-21(27(33-34)17-4-8-20(29)9-5-17)19-7-11-26-31-14-23(35(26)15-19)18-6-10-22-25(13-18)37-28(32-22)24(36)3-2-12-30/h4-11,13-16,24,36H,2-3H2,1H3/t24-/m0/s1.
What are the key properties of (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
(4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile has a molecular weight of 508.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile is sourced from PubChem (CID 71017577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).