N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide

C23H27F4N7O3S — CID 171530658

IUPACN-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)N5CCOCC5)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C23H27F4N7O3S/c1-32-6-4-16(15(24)13-32)29-17-3-2-5-34-18(17)11-14(21(34)38-23(25,26)27)20-30-19(37-31-20)12-28-22(35)33-7-9-36-10-8-33/h2-3,5,11,15-16,29H,4,6-10,12-13H2,1H3,(H,28,35)/t15-,16+/m0/s1
InChIKeyHEDFXNQIPIOPDT-JKSUJKDBSA-N
MW557.57 g/mol
LogP3.60
Rot. Bonds6

About N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide

N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide (PubChem CID 171530658) has the molecular formula C23H27F4N7O3S and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
PubChem CID171530658
Molecular FormulaC23H27F4N7O3S
Molecular Weight557.57 g/mol
Exact Mass557.18
IUPAC NameN-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)N5CCOCC5)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C23H27F4N7O3S/c1-32-6-4-16(15(24)13-32)29-17-3-2-5-34-18(17)11-14(21(34)38-23(25,26)27)20-30-19(37-31-20)12-28-22(35)33-7-9-36-10-8-33/h2-3,5,11,15-16,29H,4,6-10,12-13H2,1H3,(H,28,35)/t15-,16+/m0/s1
InChIKeyHEDFXNQIPIOPDT-JKSUJKDBSA-N
XLogP3.60
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide (CID 171530658) is N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide is CN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)N5CCOCC5)n4)cc23)[C@@H](F)C1.
What is the InChIKey of N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide?
The InChIKey is HEDFXNQIPIOPDT-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27F4N7O3S/c1-32-6-4-16(15(24)13-32)29-17-3-2-5-34-18(17)11-14(21(34)38-23(25,26)27)20-30-19(37-31-20)12-28-22(35)33-7-9-36-10-8-33/h2-3,5,11,15-16,29H,4,6-10,12-13H2,1H3,(H,28,35)/t15-,16+/m0/s1.
What are the key properties of N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide?
N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 171530658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).