1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide

C28H32F2N4O2S2 — CID 156561879

IUPAC1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=S)c1c(C)n([C@H](C)C2CN(C(=O)C3CC(F)(F)C3)C2)c2ccccc12
InChIInChI=1S/C28H32F2N4O2S2/c1-15-9-23(38-4)21(25(35)32-15)12-31-26(37)24-17(3)34(22-8-6-5-7-20(22)24)16(2)19-13-33(14-19)27(36)18-10-28(29,30)11-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,31,37)(H,32,35)/t16-/m1/s1
InChIKeyHEQRJVAYTXLCQT-MRXNPFEDSA-N
MW558.72 g/mol
LogP5.20
Rot. Bonds7

About 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide

1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide (PubChem CID 156561879) has the molecular formula C28H32F2N4O2S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide.

Molecular Properties

Compound Name1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide
PubChem CID156561879
Molecular FormulaC28H32F2N4O2S2
Molecular Weight558.72 g/mol
Exact Mass558.19
IUPAC Name1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=S)c1c(C)n([C@H](C)C2CN(C(=O)C3CC(F)(F)C3)C2)c2ccccc12
InChIInChI=1S/C28H32F2N4O2S2/c1-15-9-23(38-4)21(25(35)32-15)12-31-26(37)24-17(3)34(22-8-6-5-7-20(22)24)16(2)19-13-33(14-19)27(36)18-10-28(29,30)11-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,31,37)(H,32,35)/t16-/m1/s1
InChIKeyHEQRJVAYTXLCQT-MRXNPFEDSA-N
XLogP5.20
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide?
The IUPAC name of 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide (CID 156561879) is 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide.
What is the SMILES notation for 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide?
The canonical SMILES for 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide is CSc1cc(C)[nH]c(=O)c1CNC(=S)c1c(C)n([C@H](C)C2CN(C(=O)C3CC(F)(F)C3)C2)c2ccccc12.
What is the InChIKey of 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide?
The InChIKey is HEQRJVAYTXLCQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32F2N4O2S2/c1-15-9-23(38-4)21(25(35)32-15)12-31-26(37)24-17(3)34(22-8-6-5-7-20(22)24)16(2)19-13-33(14-19)27(36)18-10-28(29,30)11-18/h5-9,16,18-19H,10-14H2,1-4H3,(H,31,37)(H,32,35)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide?
1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide has a molecular weight of 558.72 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)azetidin-3-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carbothioamide is sourced from PubChem (CID 156561879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).