2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid

C24H28F3N5O4 — CID 155832734

IUPAC2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.C2HF3O2/c1-4-29-15-21(28)25-11-17-12-26(13-18-7-5-6-9-23-18)24-22(17)19-8-10-27(16(2)3)20(19)14-25;3-2(4,5)1(6)7/h5-10,12,16H,4,11,13-15H2,1-3H3;(H,6,7)
InChIKeyHHVXDMJSFCCNAM-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.89
Rot. Bonds6

About 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832734) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155832734
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.C2HF3O2/c1-4-29-15-21(28)25-11-17-12-26(13-18-7-5-6-9-23-18)24-22(17)19-8-10-27(16(2)3)20(19)14-25;3-2(4,5)1(6)7/h5-10,12,16H,4,11,13-15H2,1-3H3;(H,6,7)
InChIKeyHHVXDMJSFCCNAM-UHFFFAOYSA-N
XLogP3.89
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Oxolan-2-yl-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 53165141
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743202
5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744354
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746697
N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747202
N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747204
Methyl 2-[(1-methylpyrazol-4-yl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 172221842
2-[1-(3-Fluoro-2-pyridinyl)ethyl-[[5-(2-methylpyrazol-3-yl)-2-pyridinyl]methyl]amino]-2-oxoacetic acid
CID 172221943
N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823516
N,N-dimethyl-2-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155823530
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155827076

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155832734) is 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HHVXDMJSFCCNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C2HF3O2/c1-4-29-15-21(28)25-11-17-12-26(13-18-7-5-6-9-23-18)24-22(17)19-8-10-27(16(2)3)20(19)14-25;3-2(4,5)1(6)7/h5-10,12,16H,4,11,13-15H2,1-3H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 507.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).