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

C27H22F3N7O2 — CID 11591872

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38)
InChIKeyVDQZIQXNPVFCAD-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.07
Rot. Bonds7

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

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11591872) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11591872
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38)
InChIKeyVDQZIQXNPVFCAD-UHFFFAOYSA-N
XLogP6.07
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11591872) is 1-[2-methoxy-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-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is VDQZIQXNPVFCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-39-23-6-5-19(27(28,29)30)14-21(23)36-26(38)34-20-4-2-3-18(13-20)22-16-37-12-11-32-25(37)24(35-22)33-15-17-7-9-31-10-8-17/h2-14,16H,15H2,1H3,(H,33,35)(H2,34,36,38).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 533.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11591872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).