N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide

C27H17F5N6O3 — CID 127040711

IUPACN-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C27H17F5N6O3/c28-17-7-8-21(20(29)13-17)36-26(40)35-18-5-1-3-15(11-18)22-14-34-24-23(33-9-10-38(22)24)37-25(39)16-4-2-6-19(12-16)41-27(30,31)32/h1-14H,(H,33,37,39)(H2,35,36,40)
InChIKeyQIIMKZXWPBYUHX-UHFFFAOYSA-N
MW568.46 g/mol
LogP6.47
Rot. Bonds6

About N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide

N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 127040711) has the molecular formula C27H17F5N6O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide
PubChem CID127040711
Molecular FormulaC27H17F5N6O3
Molecular Weight568.46 g/mol
Exact Mass568.13
IUPAC NameN-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C27H17F5N6O3/c28-17-7-8-21(20(29)13-17)36-26(40)35-18-5-1-3-15(11-18)22-14-34-24-23(33-9-10-38(22)24)37-25(39)16-4-2-6-19(12-16)41-27(30,31)32/h1-14H,(H,33,37,39)(H2,35,36,40)
InChIKeyQIIMKZXWPBYUHX-UHFFFAOYSA-N
XLogP6.47
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide (CID 127040711) is N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cccc(OC(F)(F)F)c4)nccn23)c1)Nc1ccc(F)cc1F.
What is the InChIKey of N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is QIIMKZXWPBYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N6O3/c28-17-7-8-21(20(29)13-17)36-26(40)35-18-5-1-3-15(11-18)22-14-34-24-23(33-9-10-38(22)24)37-25(39)16-4-2-6-19(12-16)41-27(30,31)32/h1-14H,(H,33,37,39)(H2,35,36,40).
What are the key properties of N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide?
N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 568.46 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 127040711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).