2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile

C25H22F2N6O — CID 170261957

IUPAC2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCCN4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)32-25-24(30-9-10-33(23)25)31-14-18-3-2-8-29-18/h4-7,9-12,18,29H,2-3,8,14H2,1H3,(H,30,31)
InChIKeyYTSDIICYDKZWOW-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.39
Rot. Bonds6

About 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile

2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (PubChem CID 170261957) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
PubChem CID170261957
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCCN4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)32-25-24(30-9-10-33(23)25)31-14-18-3-2-8-29-18/h4-7,9-12,18,29H,2-3,8,14H2,1H3,(H,30,31)
InChIKeyYTSDIICYDKZWOW-UHFFFAOYSA-N
XLogP4.39
TPSA87.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (CID 170261957) is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCCN4)nccn23)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The InChIKey is YTSDIICYDKZWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)32-25-24(30-9-10-33(23)25)31-14-18-3-2-8-29-18/h4-7,9-12,18,29H,2-3,8,14H2,1H3,(H,30,31).
What are the key properties of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-2-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 170261957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).