4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C27H27F3N6O — CID 57383130

IUPAC4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CNc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H27F3N6O/c1-17-13-18(7-10-22(17)26(37)35-20-8-9-20)23-15-33-25-24(31-12-11-27(28,29)30)34-21(16-36(23)25)14-32-19-5-3-2-4-6-19/h2-7,10,13,15-16,20,32H,8-9,11-12,14H2,1H3,(H,31,34)(H,35,37)
InChIKeyCPSKJUGLVCYCAJ-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.57
Rot. Bonds9

About 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 57383130) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID57383130
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CNc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H27F3N6O/c1-17-13-18(7-10-22(17)26(37)35-20-8-9-20)23-15-33-25-24(31-12-11-27(28,29)30)34-21(16-36(23)25)14-32-19-5-3-2-4-6-19/h2-7,10,13,15-16,20,32H,8-9,11-12,14H2,1H3,(H,31,34)(H,35,37)
InChIKeyCPSKJUGLVCYCAJ-UHFFFAOYSA-N
XLogP5.57
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 57383130) is 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(CNc4ccccc4)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is CPSKJUGLVCYCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-17-13-18(7-10-22(17)26(37)35-20-8-9-20)23-15-33-25-24(31-12-11-27(28,29)30)34-21(16-36(23)25)14-32-19-5-3-2-4-6-19/h2-7,10,13,15-16,20,32H,8-9,11-12,14H2,1H3,(H,31,34)(H,35,37).
What are the key properties of 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 508.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 57383130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).