N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide

C43H45F3N6O5 — CID 123472704

IUPACN-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CCN(CCCN1CCOCC1)C(O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H45F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,42,54H,9,19-24,26-29H2,1H3
InChIKeyVHUWDUVSDPHAID-UHFFFAOYSA-N
MW782.86 g/mol
LogP6.64
Rot. Bonds16

About N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 123472704) has the molecular formula C43H45F3N6O5 and a molecular weight of 782.86 g/mol. Its IUPAC name is N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID123472704
Molecular FormulaC43H45F3N6O5
Molecular Weight782.86 g/mol
Exact Mass782.34
IUPAC NameN-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CCN(CCCN1CCOCC1)C(O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H45F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,42,54H,9,19-24,26-29H2,1H3
InChIKeyVHUWDUVSDPHAID-UHFFFAOYSA-N
XLogP6.64
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.86
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Methyl 2-[[2-ethyl-3-[methyl(pyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-8-yl]oxymethyl]benzoate
CID 49789690
N-ethyl-5-[2-methyl-8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156013916
8-benzyl-2-[(furan-2-yl)methyl]-6-phenyl-3H,7H-imidazo[1,2-a]pyrazin-3-one
CID 136008305
6-(3-amino-2-fluorophenyl)-8-((2-fluorophenyl)methyl)-2-((furan-2-yl)methyl)-3H,7H-imidazo(1,2-a)pyrazin-3-one
CID 146403983
N-[2-ethyl-8-[4-(trifluoromethyl)benzyl]oxy-imidazo[1,2-a]pyridin-3-yl]-N-methyl-isonicotinamide
CID 46948337
N-[2-ethyl-8-[[4-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]-N,4-dimethylbenzamide
CID 46948465
N-[2-ethyl-8-[(4-fluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-N,4-dimethylbenzamide
CID 49789391
N-[8-[(3,4-difluorophenyl)methoxy]-2-ethylimidazo[1,2-a]pyridin-3-yl]-N,4-dimethylbenzamide
CID 49792442
N-[8-[(3,4-difluorophenyl)methoxy]-2-ethylimidazo[1,2-a]pyridin-3-yl]-N-methylpyridine-4-carboxamide
CID 49790777
4-[[3-[benzyl(formyl)amino]-2-ethylimidazo[1,2-a]pyridin-8-yl]oxymethyl]-N,N-dimethylbenzamide
CID 49795636
[4-[3-(Furan-3-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 177376535
8-benzyl-6-(2-fluorophenyl)-2-(furan-2-ylmethyl)imidazo[1,2-a]pyrazin-3(7H)-one
CID 137314688

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 123472704) is N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide is CN(CCN(CCCN1CCOCC1)C(O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is VHUWDUVSDPHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,42,54H,9,19-24,26-29H2,1H3.
What are the key properties of N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 782.86 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl]oxy-hydroxymethyl]-(3-morpholin-4-ylpropyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123472704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).