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

C24H20F2N6O — CID 170261966

IUPAC2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NC4CCNC4)nccn23)cc1F
InChIInChI=1S/C24H20F2N6O/c1-33-20-5-4-15(11-19(20)26)22-21(14-2-3-16(12-27)18(25)10-14)31-24-23(29-8-9-32(22)24)30-17-6-7-28-13-17/h2-5,8-11,17,28H,6-7,13H2,1H3,(H,29,30)
InChIKeyJBVDSUPWJMFPGB-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.00
Rot. Bonds5

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

2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (PubChem CID 170261966) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
PubChem CID170261966
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NC4CCNC4)nccn23)cc1F
InChIInChI=1S/C24H20F2N6O/c1-33-20-5-4-15(11-19(20)26)22-21(14-2-3-16(12-27)18(25)10-14)31-24-23(29-8-9-32(22)24)30-17-6-7-28-13-17/h2-5,8-11,17,28H,6-7,13H2,1H3,(H,29,30)
InChIKeyJBVDSUPWJMFPGB-UHFFFAOYSA-N
XLogP4.00
TPSA87.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.00
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-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile (CID 170261966) is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)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-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(NC4CCNC4)nccn23)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
The InChIKey is JBVDSUPWJMFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-33-20-5-4-15(11-19(20)26)22-21(14-2-3-16(12-27)18(25)10-14)31-24-23(29-8-9-32(22)24)30-17-6-7-28-13-17/h2-5,8-11,17,28H,6-7,13H2,1H3,(H,29,30).
What are the key properties of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile?
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-8-(pyrrolidin-3-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile has a molecular weight of 446.46 g/mol, XLogP of 4.00, 5 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-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 170261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).