2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C17H18F3N3OS — CID 99830692

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCSc2ccc(F)cc21
InChIInChI=1S/C17H18F3N3OS/c1-10-13(11(2)23(21-10)17(19)20)9-16(24)22-6-3-7-25-15-5-4-12(18)8-14(15)22/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYMDCLDGFTUPZKJ-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.11
Rot. Bonds3

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 99830692) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID99830692
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCSc2ccc(F)cc21
InChIInChI=1S/C17H18F3N3OS/c1-10-13(11(2)23(21-10)17(19)20)9-16(24)22-6-3-7-25-15-5-4-12(18)8-14(15)22/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYMDCLDGFTUPZKJ-UHFFFAOYSA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 99830692) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCCSc2ccc(F)cc21.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is YMDCLDGFTUPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c1-10-13(11(2)23(21-10)17(19)20)9-16(24)22-6-3-7-25-15-5-4-12(18)8-14(15)22/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 369.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 99830692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).