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

C28H22F3N7O4 — CID 11642702

IUPAC2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H22F3N7O4/c29-28(30,31)19-4-5-23(42-16-24(39)40)21(13-19)37-27(41)35-20-3-1-2-18(12-20)22-15-38-11-10-33-26(38)25(36-22)34-14-17-6-8-32-9-7-17/h1-13,15H,14,16H2,(H,34,36)(H,39,40)(H2,35,37,41)
InChIKeyMXGZNBZGWFEZDI-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.53
Rot. Bonds9

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

2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11642702) has the molecular formula C28H22F3N7O4 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11642702
Molecular FormulaC28H22F3N7O4
Molecular Weight577.52 g/mol
Exact Mass577.17
IUPAC Name2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H22F3N7O4/c29-28(30,31)19-4-5-23(42-16-24(39)40)21(13-19)37-27(41)35-20-3-1-2-18(12-20)22-15-38-11-10-33-26(38)25(36-22)34-14-17-6-8-32-9-7-17/h1-13,15H,14,16H2,(H,34,36)(H,39,40)(H2,35,37,41)
InChIKeyMXGZNBZGWFEZDI-UHFFFAOYSA-N
XLogP5.53
TPSA142.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11642702) is 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is MXGZNBZGWFEZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O4/c29-28(30,31)19-4-5-23(42-16-24(39)40)21(13-19)37-27(41)35-20-3-1-2-18(12-20)22-15-38-11-10-33-26(38)25(36-22)34-14-17-6-8-32-9-7-17/h1-13,15H,14,16H2,(H,34,36)(H,39,40)(H2,35,37,41).
What are the key properties of 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 577.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11642702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).