2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid

C27H31F2N3O5S — CID 126615328

IUPAC2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid
SMILESCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)N2CC(CC(=O)O)C2)OCC4)cc1F
InChIInChI=1S/C27H31F2N3O5S/c1-38(2,3)25-20(28)11-17(12-21(25)29)30-26(35)23-18-5-4-16-7-9-37-24(16)19(18)6-8-32(23)27(36)31-13-15(14-31)10-22(33)34/h4-5,11-12,15,23H,6-10,13-14H2,1-3H3,(H,30,35)(H,33,34)/t23-/m1/s1
InChIKeyAZYUMZBADYCZIS-HSZRJFAPSA-N
MW547.62 g/mol
LogP4.02
Rot. Bonds5

About 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid

2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid (PubChem CID 126615328) has the molecular formula C27H31F2N3O5S and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid
PubChem CID126615328
Molecular FormulaC27H31F2N3O5S
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Name2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid
SMILESCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)N2CC(CC(=O)O)C2)OCC4)cc1F
InChIInChI=1S/C27H31F2N3O5S/c1-38(2,3)25-20(28)11-17(12-21(25)29)30-26(35)23-18-5-4-16-7-9-37-24(16)19(18)6-8-32(23)27(36)31-13-15(14-31)10-22(33)34/h4-5,11-12,15,23H,6-10,13-14H2,1-3H3,(H,30,35)(H,33,34)/t23-/m1/s1
InChIKeyAZYUMZBADYCZIS-HSZRJFAPSA-N
XLogP4.02
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

5-[(1R)-6-cyano-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615247
5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
CID 140774066
4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
CID 126615187
5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide
CID 140774152
5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
CID 126615152
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075
2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid
CID 148663675
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 140774021
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316469
5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 162545072
5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
CID 121321127

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid (CID 126615328) is 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid is CS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)N2CC(CC(=O)O)C2)OCC4)cc1F.
What is the InChIKey of 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid?
The InChIKey is AZYUMZBADYCZIS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31F2N3O5S/c1-38(2,3)25-20(28)11-17(12-21(25)29)30-26(35)23-18-5-4-16-7-9-37-24(16)19(18)6-8-32(23)27(36)31-13-15(14-31)10-22(33)34/h4-5,11-12,15,23H,6-10,13-14H2,1-3H3,(H,30,35)(H,33,34)/t23-/m1/s1.
What are the key properties of 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid?
2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid has a molecular weight of 547.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 126615328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).