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

C29H29F4N7O3S — CID 171530632

IUPACN-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5ccc6c(c5)C(C)(C)C(=O)N6)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C29H29F4N7O3S/c1-28(2)17-11-15(6-7-19(17)36-27(28)42)25(41)34-13-23-37-24(38-43-23)16-12-22-21(35-20-8-10-39(3)14-18(20)30)5-4-9-40(22)26(16)44-29(31,32)33/h4-7,9,11-12,18,20,35H,8,10,13-14H2,1-3H3,(H,34,41)(H,36,42)/t18-,20+/m0/s1
InChIKeyRGTPAFCVFPXEAX-AZUAARDMSA-N
MW631.66 g/mol
LogP5.22
Rot. Bonds7

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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide (PubChem CID 171530632) has the molecular formula C29H29F4N7O3S and a molecular weight of 631.66 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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide
PubChem CID171530632
Molecular FormulaC29H29F4N7O3S
Molecular Weight631.66 g/mol
Exact Mass631.20
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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5ccc6c(c5)C(C)(C)C(=O)N6)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C29H29F4N7O3S/c1-28(2)17-11-15(6-7-19(17)36-27(28)42)25(41)34-13-23-37-24(38-43-23)16-12-22-21(35-20-8-10-39(3)14-18(20)30)5-4-9-40(22)26(16)44-29(31,32)33/h4-7,9,11-12,18,20,35H,8,10,13-14H2,1-3H3,(H,34,41)(H,36,42)/t18-,20+/m0/s1
InChIKeyRGTPAFCVFPXEAX-AZUAARDMSA-N
XLogP5.22
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.22
H-Bond Donors ≤ 53
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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide (CID 171530632) 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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide is CN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)c5ccc6c(c5)C(C)(C)C(=O)N6)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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide?
The InChIKey is RGTPAFCVFPXEAX-AZUAARDMSA-N. The full InChI is InChI=1S/C29H29F4N7O3S/c1-28(2)17-11-15(6-7-19(17)36-27(28)42)25(41)34-13-23-37-24(38-43-23)16-12-22-21(35-20-8-10-39(3)14-18(20)30)5-4-9-40(22)26(16)44-29(31,32)33/h4-7,9,11-12,18,20,35H,8,10,13-14H2,1-3H3,(H,34,41)(H,36,42)/t18-,20+/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]-3,3-dimethyl-2-oxo-1H-indole-5-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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 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]-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 171530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).