N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H22F3N5O4S — CID 118743388

IUPACN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCc3ncc(CNS(C)(=O)=O)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2S.C2HF3O2/c1-12-4-3-5-15(18-12)19-7-6-14-16-10-13(20(14)9-8-19)11-17-23(2,21)22;3-2(4,5)1(6)7/h3-5,10,17H,6-9,11H2,1-2H3;(H,6,7)
InChIKeyODONBKQTOBLDRG-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.33
Rot. Bonds4

About N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118743388) has the molecular formula C17H22F3N5O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118743388
Molecular FormulaC17H22F3N5O4S
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC NameN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCc3ncc(CNS(C)(=O)=O)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2S.C2HF3O2/c1-12-4-3-5-15(18-12)19-7-6-14-16-10-13(20(14)9-8-19)11-17-23(2,21)22;3-2(4,5)1(6)7/h3-5,10,17H,6-9,11H2,1-2H3;(H,6,7)
InChIKeyODONBKQTOBLDRG-UHFFFAOYSA-N
XLogP1.33
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 118743388) is N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1cccc(N2CCc3ncc(CNS(C)(=O)=O)n3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODONBKQTOBLDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S.C2HF3O2/c1-12-4-3-5-15(18-12)19-7-6-14-16-10-13(20(14)9-8-19)11-17-23(2,21)22;3-2(4,5)1(6)7/h3-5,10,17H,6-9,11H2,1-2H3;(H,6,7).
What are the key properties of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).