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

C27H22F3N7O — CID 11670808

IUPAC1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)20-4-2-6-22(16-20)35-26(38)34-21-5-1-3-19(15-21)23-17-37-14-13-33-25(37)24(36-23)32-12-9-18-7-10-31-11-8-18/h1-8,10-11,13-17H,9,12H2,(H,32,36)(H2,34,35,38)
InChIKeyYLUXGJXUXWARJV-UHFFFAOYSA-N
MW517.52 g/mol
LogP6.11
Rot. Bonds7

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

1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11670808) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11670808
Molecular FormulaC27H22F3N7O
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)20-4-2-6-22(16-20)35-26(38)34-21-5-1-3-19(15-21)23-17-37-14-13-33-25(37)24(36-23)32-12-9-18-7-10-31-11-8-18/h1-8,10-11,13-17H,9,12H2,(H,32,36)(H2,34,35,38)
InChIKeyYLUXGJXUXWARJV-UHFFFAOYSA-N
XLogP6.11
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11670808) is 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YLUXGJXUXWARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c28-27(29,30)20-4-2-6-22(16-20)35-26(38)34-21-5-1-3-19(15-21)23-17-37-14-13-33-25(37)24(36-23)32-12-9-18-7-10-31-11-8-18/h1-8,10-11,13-17H,9,12H2,(H,32,36)(H2,34,35,38).
What are the key properties of 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.52 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11670808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).