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

C25H22F2N6O — CID 170262504

IUPAC2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCNC4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-5-4-17(11-20(21)27)23-22(16-2-3-18(12-28)19(26)10-16)32-25-24(30-8-9-33(23)25)31-14-15-6-7-29-13-15/h2-5,8-11,15,29H,6-7,13-14H2,1H3,(H,30,31)
InChIKeyBYENCMALXJAUCB-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.24
Rot. Bonds6

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

2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (PubChem CID 170262504) 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-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
PubChem CID170262504
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCNC4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-5-4-17(11-20(21)27)23-22(16-2-3-18(12-28)19(26)10-16)32-25-24(30-8-9-33(23)25)31-14-15-6-7-29-13-15/h2-5,8-11,15,29H,6-7,13-14H2,1H3,(H,30,31)
InChIKeyBYENCMALXJAUCB-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (CID 170262504) is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-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-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NCC4CCNC4)nccn23)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The InChIKey is BYENCMALXJAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-34-21-5-4-17(11-20(21)27)23-22(16-2-3-18(12-28)19(26)10-16)32-25-24(30-8-9-33(23)25)31-14-15-6-7-29-13-15/h2-5,8-11,15,29H,6-7,13-14H2,1H3,(H,30,31).
What are the key properties of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.24, 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-3-ylmethylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 170262504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).