N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide

C28H24F3N7O2 — CID 46878736

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H24F3N7O2/c1-40-24-6-5-20(28(29,30)31)14-22(24)36-25(39)16-34-21-4-2-3-19(13-21)23-17-38-12-11-33-27(38)26(37-23)35-15-18-7-9-32-10-8-18/h2-14,17,34H,15-16H2,1H3,(H,35,37)(H,36,39)
InChIKeyYZZJLDVCVPYUMF-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.48
Rot. Bonds9

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide (PubChem CID 46878736) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide
PubChem CID46878736
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H24F3N7O2/c1-40-24-6-5-20(28(29,30)31)14-22(24)36-25(39)16-34-21-4-2-3-19(13-21)23-17-38-12-11-33-27(38)26(37-23)35-15-18-7-9-32-10-8-18/h2-14,17,34H,15-16H2,1H3,(H,35,37)(H,36,39)
InChIKeyYZZJLDVCVPYUMF-UHFFFAOYSA-N
XLogP5.48
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide (CID 46878736) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide is COc1ccc(C(F)(F)F)cc1NC(=O)CNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide?
The InChIKey is YZZJLDVCVPYUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-40-24-6-5-20(28(29,30)31)14-22(24)36-25(39)16-34-21-4-2-3-19(13-21)23-17-38-12-11-33-27(38)26(37-23)35-15-18-7-9-32-10-8-18/h2-14,17,34H,15-16H2,1H3,(H,35,37)(H,36,39).
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide has a molecular weight of 547.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]acetamide is sourced from PubChem (CID 46878736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).