(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C26H26F6N2O2 — CID 170960006

IUPAC(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(C=C3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H26F6N2O2/c1-15-7-19-11-18(25(35)36)3-4-20(19)24(34(15)14-26(30,31)32)23-21(28)9-16(10-22(23)29)8-17-12-33(13-17)6-2-5-27/h3-4,8-11,15,24H,2,5-7,12-14H2,1H3,(H,35,36)/t15-,24+/m1/s1
InChIKeyAAHFDSRNBNOICN-MYYSRTQBSA-N
MW512.49 g/mol
LogP5.62
Rot. Bonds7

About (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 170960006) has the molecular formula C26H26F6N2O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID170960006
Molecular FormulaC26H26F6N2O2
Molecular Weight512.49 g/mol
Exact Mass512.19
IUPAC Name(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(C=C3CN(CCCF)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C26H26F6N2O2/c1-15-7-19-11-18(25(35)36)3-4-20(19)24(34(15)14-26(30,31)32)23-21(28)9-16(10-22(23)29)8-17-12-33(13-17)6-2-5-27/h3-4,8-11,15,24H,2,5-7,12-14H2,1H3,(H,35,36)/t15-,24+/m1/s1
InChIKeyAAHFDSRNBNOICN-MYYSRTQBSA-N
XLogP5.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 170960006) is (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2c(F)cc(C=C3CN(CCCF)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is AAHFDSRNBNOICN-MYYSRTQBSA-N. The full InChI is InChI=1S/C26H26F6N2O2/c1-15-7-19-11-18(25(35)36)3-4-20(19)24(34(15)14-26(30,31)32)23-21(28)9-16(10-22(23)29)8-17-12-33(13-17)6-2-5-27/h3-4,8-11,15,24H,2,5-7,12-14H2,1H3,(H,35,36)/t15-,24+/m1/s1.
What are the key properties of (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 512.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 170960006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).