8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 118746800

IUPAC8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14;2*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;2*(H,6,7)
InChIKeyUWTHGYPURCEFKC-UHFFFAOYSA-N
MW560.47 g/mol
LogP2.83
Rot. Bonds3

About 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746800) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746800
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14;2*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;2*(H,6,7)
InChIKeyUWTHGYPURCEFKC-UHFFFAOYSA-N
XLogP2.83
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97391303
4-ethylsulfonyl-8-methyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469177
8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469184
N-(4,6-dimethylpyridin-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide;2,2,2-trifluoroacetic acid
CID 60138121
4-(Pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
CID 24733273
1-methyl-4-(5-methylpyrimidin-2-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742527
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
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
7-Cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742738
4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742903
4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742919
1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743035

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746800) is 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(Cc1ccncc1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UWTHGYPURCEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-13-3-4-15-12-20(23(2,21)22)10-9-19(16(15)18-13)11-14-5-7-17-8-6-14;2*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;2*(H,6,7).
What are the key properties of 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-methylsulfonyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).