N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide

C21H23BrF2N2OS — CID 176738555

IUPACN-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCc1cc(N2CCc3cc(Br)sc3C2)cc(C)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H23BrF2N2OS/c1-12-5-16(26-4-3-15-8-18(22)28-17(15)11-26)6-13(2)20(12)25-19(27)7-14-9-21(23,24)10-14/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,25,27)
InChIKeyGLTBLGQADGQZST-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.06
Rot. Bonds4

About N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 176738555) has the molecular formula C21H23BrF2N2OS and a molecular weight of 469.40 g/mol. Its IUPAC name is N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID176738555
Molecular FormulaC21H23BrF2N2OS
Molecular Weight469.40 g/mol
Exact Mass468.07
IUPAC NameN-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCc1cc(N2CCc3cc(Br)sc3C2)cc(C)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H23BrF2N2OS/c1-12-5-16(26-4-3-15-8-18(22)28-17(15)11-26)6-13(2)20(12)25-19(27)7-14-9-21(23,24)10-14/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,25,27)
InChIKeyGLTBLGQADGQZST-UHFFFAOYSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-difluorocyclobutyl)-N-[2,6-dimethyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]acetamide
CID 176711146
N-[4-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
CID 176738368
N-[4-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 176738515
N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738379
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
CID 176712064
N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 177096291
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
N-[6,8-dichloro-2-(4-fluorophenyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 177096244
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
2-(3,3-difluorocyclobutyl)-N-[1-[(4-fluorophenyl)methyl]-5,7-dimethyl-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 177096152
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
4-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylaniline
CID 123813619

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 176738555) is N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide is Cc1cc(N2CCc3cc(Br)sc3C2)cc(C)c1NC(=O)CC1CC(F)(F)C1.
What is the InChIKey of N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is GLTBLGQADGQZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF2N2OS/c1-12-5-16(26-4-3-15-8-18(22)28-17(15)11-26)6-13(2)20(12)25-19(27)7-14-9-21(23,24)10-14/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 469.40 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 176738555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).