(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile

C20H18BrN5S — CID 136634684

IUPAC(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
SMILESCc1cc(Br)ccc1[C@@H]1SC[C@@H](C#N)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C20H18BrN5S/c1-12-9-13(21)6-7-15(12)19-17-18(16-5-3-4-8-23-16)25-26(2)20(17)24-14(10-22)11-27-19/h3-9,14,19,24H,11H2,1-2H3/t14-,19+/m1/s1
InChIKeyXVQCVGGLOZSIMA-KUHUBIRLSA-N
MW440.37 g/mol
LogP4.69
Rot. Bonds2

About (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile

(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile (PubChem CID 136634684) has the molecular formula C20H18BrN5S and a molecular weight of 440.37 g/mol. Its IUPAC name is (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
PubChem CID136634684
Molecular FormulaC20H18BrN5S
Molecular Weight440.37 g/mol
Exact Mass439.05
IUPAC Name(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
SMILESCc1cc(Br)ccc1[C@@H]1SC[C@@H](C#N)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C20H18BrN5S/c1-12-9-13(21)6-7-15(12)19-17-18(16-5-3-4-8-23-16)25-26(2)20(17)24-14(10-22)11-27-19/h3-9,14,19,24H,11H2,1-2H3/t14-,19+/m1/s1
InChIKeyXVQCVGGLOZSIMA-KUHUBIRLSA-N
XLogP4.69
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile with MolForge

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Related Compounds

[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane
CID 136640201
(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640071
4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640141
3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
CID 136639929
[(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate
CID 158609189
1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136639923
2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
CID 136640184
3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
CID 136640025
4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136634682
1-bromo-3-methylbenzene;1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 144648175
4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640031
4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
CID 136640169

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile?
The IUPAC name of (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile (CID 136634684) is (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile.
What is the SMILES notation for (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile?
The canonical SMILES for (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile is Cc1cc(Br)ccc1[C@@H]1SC[C@@H](C#N)Nc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile?
The InChIKey is XVQCVGGLOZSIMA-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H18BrN5S/c1-12-9-13(21)6-7-15(12)19-17-18(16-5-3-4-8-23-16)25-26(2)20(17)24-14(10-22)11-27-19/h3-9,14,19,24H,11H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile?
(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile has a molecular weight of 440.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile is sourced from PubChem (CID 136634684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).