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

C17H22F3N5O4S — CID 118743197

IUPAC8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2S.C2HF3O2/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7)
InChIKeyBXIGTTLOHUYHNU-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.50
Rot. Bonds4

About 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

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 (PubChem CID 118743197) has the molecular formula C17H22F3N5O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743197
Molecular FormulaC17H22F3N5O4S
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2S.C2HF3O2/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7)
InChIKeyBXIGTTLOHUYHNU-UHFFFAOYSA-N
XLogP1.50
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,8-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97391275
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-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742524
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
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
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
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
8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BXIGTTLOHUYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S.C2HF3O2/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 449.46 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118743197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).