11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

C23H22F4N6O4S — CID 165413949

IUPAC11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCC3
InChIInChI=1S/C23H22F4N6O4S/c1-2-17-21(32-12-19-15(5-8-37-19)10-20(32)30-17)22(34)28-11-14-3-4-18(16(24)9-14)33-7-6-31(13-29-33)38(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34)
InChIKeyOGBXXCCBULNQLR-UHFFFAOYSA-N
MW554.53 g/mol
LogP2.82
Rot. Bonds6

About 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (PubChem CID 165413949) has the molecular formula C23H22F4N6O4S and a molecular weight of 554.53 g/mol. Its IUPAC name is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
PubChem CID165413949
Molecular FormulaC23H22F4N6O4S
Molecular Weight554.53 g/mol
Exact Mass554.14
IUPAC Name11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCC3
InChIInChI=1S/C23H22F4N6O4S/c1-2-17-21(32-12-19-15(5-8-37-19)10-20(32)30-17)22(34)28-11-14-3-4-18(16(24)9-14)33-7-6-31(13-29-33)38(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34)
InChIKeyOGBXXCCBULNQLR-UHFFFAOYSA-N
XLogP2.82
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide with MolForge

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Related Compounds

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 52935300
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CID 70984069
2-ethyl-6-fluoro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009858
N-{5-[(2-Methyl-imidazo[1,2-a]pyridine-3-carbonyl)-hydrazonomethyl]-furan-2-ylmethyl}-N'-p-tolyl-oxalamide
CID 9560391
8-[(2,6-difluorobenzyl)oxy]-N-{(2R)-2-[2-(difluoromethyl)-2H-tetrazol-5-yl]-1-hydroxypropan-2-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 74763521
N-benzyl-N-methyl-3-({[2-(3-pyridinyloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 16191830
N-benzyl-N-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 16191852
3-[(4-acetamidophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)-N,2-dimethylimidazo[1,2-a]pyridine-6-carboxamide
CID 49791105
6-methoxy-2-methyl-N-[2-[4-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 155528693
N-ethyl-5-[2-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156019423
2-Methyl-8-phenylmethoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 44382459
8-[(2,6-Difluorobenzyl)oxy]-N-[(2R)-1-hydroxyhexan-2-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 74222718

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The IUPAC name of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (CID 165413949) is 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.
What is the SMILES notation for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The canonical SMILES for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCC3.
What is the InChIKey of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The InChIKey is OGBXXCCBULNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O4S/c1-2-17-21(32-12-19-15(5-8-37-19)10-20(32)30-17)22(34)28-11-14-3-4-18(16(24)9-14)33-7-6-31(13-29-33)38(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34).
What are the key properties of 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is sourced from PubChem (CID 165413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).