4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H24F3N5O4S — CID 118743207

IUPAC4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2S.C2HF3O2/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16;3-2(4,5)1(6)7/h4-8H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyTVVZLECFJBBQSF-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.89
Rot. Bonds5

About 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743207) has the molecular formula C18H24F3N5O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743207
Molecular FormulaC18H24F3N5O4S
Molecular Weight463.48 g/mol
Exact Mass463.15
IUPAC Name4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2S.C2HF3O2/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16;3-2(4,5)1(6)7/h4-8H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyTVVZLECFJBBQSF-UHFFFAOYSA-N
XLogP1.89
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469193
4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469194
1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742540
8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743197
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
2-cyclopropyl-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 118744044
N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118744053
N-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118744693
1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118744698
4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745871
8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745872
4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746796

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743207) is 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is TVVZLECFJBBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S.C2HF3O2/c1-3-24(22,23)21-12-10-19(9-11-20-8-4-7-17-20)16-15(13-21)6-5-14(2)18-16;3-2(4,5)1(6)7/h4-8H,3,9-13H2,1-2H3;(H,6,7).
What are the key properties of 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 463.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).