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

C23H23F4N7O2S2 — CID 171530713

IUPAC3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5sccc5N)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C23H23F4N7O2S2/c1-33-7-4-15(13(24)11-33)30-16-3-2-6-34-17(16)9-12(22(34)38-23(25,26)27)20-31-18(36-32-20)10-29-21(35)19-14(28)5-8-37-19/h2-3,5-6,8-9,13,15,30H,4,7,10-11,28H2,1H3,(H,29,35)/t13-,15+/m0/s1
InChIKeyCZNXGDWFRTWWEK-DZGCQCFKSA-N
MW569.61 g/mol
LogP4.63
Rot. Bonds7

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

3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 171530713) has the molecular formula C23H23F4N7O2S2 and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID171530713
Molecular FormulaC23H23F4N7O2S2
Molecular Weight569.61 g/mol
Exact Mass569.13
IUPAC Name3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5sccc5N)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C23H23F4N7O2S2/c1-33-7-4-15(13(24)11-33)30-16-3-2-6-34-17(16)9-12(22(34)38-23(25,26)27)20-31-18(36-32-20)10-29-21(35)19-14(28)5-8-37-19/h2-3,5-6,8-9,13,15,30H,4,7,10-11,28H2,1H3,(H,29,35)/t13-,15+/m0/s1
InChIKeyCZNXGDWFRTWWEK-DZGCQCFKSA-N
XLogP4.63
TPSA113.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide (CID 171530713) is 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide is CN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5sccc5N)n4)cc23)[C@@H](F)C1.
What is the InChIKey of 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is CZNXGDWFRTWWEK-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H23F4N7O2S2/c1-33-7-4-15(13(24)11-33)30-16-3-2-6-34-17(16)9-12(22(34)38-23(25,26)27)20-31-18(36-32-20)10-29-21(35)19-14(28)5-8-37-19/h2-3,5-6,8-9,13,15,30H,4,7,10-11,28H2,1H3,(H,29,35)/t13-,15+/m0/s1.
What are the key properties of 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 171530713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).