6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C21H18F3N5O4S — CID 155828209

IUPAC6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CN(C(=O)Cc3ccsc3)Cc3ccnn3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2S.C2HF3O2/c20-8-15-1-2-18(21-9-15)26-17-11-23(10-16-3-5-22-24(16)12-17)19(25)7-14-4-6-27-13-14;3-2(4,5)1(6)7/h1-6,9,13,17H,7,10-12H2;(H,6,7)
InChIKeyUFSRUORZRSGQNE-UHFFFAOYSA-N
MW493.47 g/mol
LogP2.88
Rot. Bonds4

About 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155828209) has the molecular formula C21H18F3N5O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID155828209
Molecular FormulaC21H18F3N5O4S
Molecular Weight493.47 g/mol
Exact Mass493.10
IUPAC Name6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CN(C(=O)Cc3ccsc3)Cc3ccnn3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2S.C2HF3O2/c20-8-15-1-2-18(21-9-15)26-17-11-23(10-16-3-5-22-24(16)12-17)19(25)7-14-4-6-27-13-14;3-2(4,5)1(6)7/h1-6,9,13,17H,7,10-12H2;(H,6,7)
InChIKeyUFSRUORZRSGQNE-UHFFFAOYSA-N
XLogP2.88
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
CID 124787249
6-[[5-(cyclopentene-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
CID 131638514
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
6-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248760
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile
CID 124805119
2-thiophen-3-yl-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122252028
6-[1-[2-(2-chlorophenyl)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248816
6-[1-(2-ethoxyacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248677
N-benzyl-3-[(5-cyano-2-pyridinyl)oxy]azetidine-1-carboxamide
CID 122248897
6-[1-[2-(1,2-benzoxazol-3-yl)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248633

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 155828209) is 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(OC2CN(C(=O)Cc3ccsc3)Cc3ccnn3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UFSRUORZRSGQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S.C2HF3O2/c20-8-15-1-2-18(21-9-15)26-17-11-23(10-16-3-5-22-24(16)12-17)19(25)7-14-4-6-27-13-14;3-2(4,5)1(6)7/h1-6,9,13,17H,7,10-12H2;(H,6,7).
What are the key properties of 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 493.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).