3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C27H22ClFN8 — CID 171812687

IUPAC3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1
InChIInChI=1S/C27H22ClFN8/c1-35-17-32-34-25(35)27(29)9-12-36(13-10-27)24-19(15-30)5-3-7-21(24)23-16-31-26-33-22(8-11-37(23)26)18-4-2-6-20(28)14-18/h2-8,11,14,16-17H,9-10,12-13H2,1H3
InChIKeyNDHXKKSSQSHIPC-UHFFFAOYSA-N
MW512.98 g/mol
LogP5.18
Rot. Bonds4

About 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 171812687) has the molecular formula C27H22ClFN8 and a molecular weight of 512.98 g/mol. Its IUPAC name is 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID171812687
Molecular FormulaC27H22ClFN8
Molecular Weight512.98 g/mol
Exact Mass512.16
IUPAC Name3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1
InChIInChI=1S/C27H22ClFN8/c1-35-17-32-34-25(35)27(29)9-12-36(13-10-27)24-19(15-30)5-3-7-21(24)23-16-31-26-33-22(8-11-37(23)26)18-4-2-6-20(28)14-18/h2-8,11,14,16-17H,9-10,12-13H2,1H3
InChIKeyNDHXKKSSQSHIPC-UHFFFAOYSA-N
XLogP5.18
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 171812687) is 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1.
What is the InChIKey of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is NDHXKKSSQSHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8/c1-35-17-32-34-25(35)27(29)9-12-36(13-10-27)24-19(15-30)5-3-7-21(24)23-16-31-26-33-22(8-11-37(23)26)18-4-2-6-20(28)14-18/h2-8,11,14,16-17H,9-10,12-13H2,1H3.
What are the key properties of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 512.98 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171812687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).