1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C26H19F4N7O — CID 11670863

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38)
InChIKeyGHPCAIWYHJZRGR-UHFFFAOYSA-N
MW521.48 g/mol
LogP6.21
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11670863) has the molecular formula C26H19F4N7O and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11670863
Molecular FormulaC26H19F4N7O
Molecular Weight521.48 g/mol
Exact Mass521.16
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38)
InChIKeyGHPCAIWYHJZRGR-UHFFFAOYSA-N
XLogP6.21
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11670863) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is GHPCAIWYHJZRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O/c27-20-5-4-18(26(28,29)30)13-21(20)36-25(38)34-19-3-1-2-17(12-19)22-15-37-11-10-32-24(37)23(35-22)33-14-16-6-8-31-9-7-16/h1-13,15H,14H2,(H,33,35)(H2,34,36,38).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 521.48 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11670863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).