N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide

C28H35F3N4O2S — CID 142589853

IUPACN-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
SMILESCCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C28H35F3N4O2S/c1-5-38-24-14-17(2)33-26(36)22(24)15-32-27(37)25-19(4)35(23-9-7-6-8-21(23)25)18(3)20-10-12-34(13-11-20)16-28(29,30)31/h6-9,14,18,20H,5,10-13,15-16H2,1-4H3,(H,32,37)(H,33,36)/t18-/m1/s1
InChIKeyFTLYKJFALRYIJX-GOSISDBHSA-N
MW548.68 g/mol
LogP5.82
Rot. Bonds8

About N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide

N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide (PubChem CID 142589853) has the molecular formula C28H35F3N4O2S and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
PubChem CID142589853
Molecular FormulaC28H35F3N4O2S
Molecular Weight548.68 g/mol
Exact Mass548.24
IUPAC NameN-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
SMILESCCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C28H35F3N4O2S/c1-5-38-24-14-17(2)33-26(36)22(24)15-32-27(37)25-19(4)35(23-9-7-6-8-21(23)25)18(3)20-10-12-34(13-11-20)16-28(29,30)31/h6-9,14,18,20H,5,10-13,15-16H2,1-4H3,(H,32,37)(H,33,36)/t18-/m1/s1
InChIKeyFTLYKJFALRYIJX-GOSISDBHSA-N
XLogP5.82
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The IUPAC name of N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide (CID 142589853) is N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide is CCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
The InChIKey is FTLYKJFALRYIJX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35F3N4O2S/c1-5-38-24-14-17(2)33-26(36)22(24)15-32-27(37)25-19(4)35(23-9-7-6-8-21(23)25)18(3)20-10-12-34(13-11-20)16-28(29,30)31/h6-9,14,18,20H,5,10-13,15-16H2,1-4H3,(H,32,37)(H,33,36)/t18-/m1/s1.
What are the key properties of N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide?
N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 142589853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).