2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

C27H26ClF3N6O — CID 57379607

IUPAC2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)c(Cl)c4)cnc3c(NCCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H26ClF3N6O/c1-36(2)19-8-3-16(4-9-19)22-15-37-23(14-33-25(37)24(35-22)32-12-11-27(29,30)31)17-5-10-20(21(28)13-17)26(38)34-18-6-7-18/h3-5,8-10,13-15,18H,6-7,11-12H2,1-2H3,(H,32,35)(H,34,38)
InChIKeyYXLXIACVMXQSHQ-UHFFFAOYSA-N
MW542.99 g/mol
LogP6.04
Rot. Bonds8

About 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 57379607) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID57379607
Molecular FormulaC27H26ClF3N6O
Molecular Weight542.99 g/mol
Exact Mass542.18
IUPAC Name2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)c(Cl)c4)cnc3c(NCCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H26ClF3N6O/c1-36(2)19-8-3-16(4-9-19)22-15-37-23(14-33-25(37)24(35-22)32-12-11-27(29,30)31)17-5-10-20(21(28)13-17)26(38)34-18-6-7-18/h3-5,8-10,13-15,18H,6-7,11-12H2,1-2H3,(H,32,35)(H,34,38)
InChIKeyYXLXIACVMXQSHQ-UHFFFAOYSA-N
XLogP6.04
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 57379607) is 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is CN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)c(Cl)c4)cnc3c(NCCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is YXLXIACVMXQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c1-36(2)19-8-3-16(4-9-19)22-15-37-23(14-33-25(37)24(35-22)32-12-11-27(29,30)31)17-5-10-20(21(28)13-17)26(38)34-18-6-7-18/h3-5,8-10,13-15,18H,6-7,11-12H2,1-2H3,(H,32,35)(H,34,38).
What are the key properties of 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 542.99 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 57379607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).