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

C26H20F3N7O — CID 11755812

IUPAC1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17/h1-14,16H,15H2,(H,32,35)(H2,33,34,37)
InChIKeyNWEIPABWNQPRCZ-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.07
Rot. Bonds6

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

1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11755812) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11755812
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17/h1-14,16H,15H2,(H,32,35)(H2,33,34,37)
InChIKeyNWEIPABWNQPRCZ-UHFFFAOYSA-N
XLogP6.07
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11755812) is 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NWEIPABWNQPRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17/h1-14,16H,15H2,(H,32,35)(H2,33,34,37).
What are the key properties of 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 503.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11755812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).