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

C27H25F4N7O3S — CID 171530718

IUPAC2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)COc5ccc(C#N)cc5)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C27H25F4N7O3S/c1-37-10-8-20(19(28)14-37)34-21-3-2-9-38-22(21)11-18(26(38)42-27(29,30)31)25-35-24(41-36-25)13-33-23(39)15-40-17-6-4-16(12-32)5-7-17/h2-7,9,11,19-20,34H,8,10,13-15H2,1H3,(H,33,39)/t19-,20+/m0/s1
InChIKeyMHRISCUPMCQYKX-VQTJNVASSA-N
MW603.60 g/mol
LogP4.62
Rot. Bonds9

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

2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 171530718) has the molecular formula C27H25F4N7O3S and a molecular weight of 603.60 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID171530718
Molecular FormulaC27H25F4N7O3S
Molecular Weight603.60 g/mol
Exact Mass603.17
IUPAC Name2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)COc5ccc(C#N)cc5)n4)cc23)[C@@H](F)C1
InChIInChI=1S/C27H25F4N7O3S/c1-37-10-8-20(19(28)14-37)34-21-3-2-9-38-22(21)11-18(26(38)42-27(29,30)31)25-35-24(41-36-25)13-33-23(39)15-40-17-6-4-16(12-32)5-7-17/h2-7,9,11,19-20,34H,8,10,13-15H2,1H3,(H,33,39)/t19-,20+/m0/s1
InChIKeyMHRISCUPMCQYKX-VQTJNVASSA-N
XLogP4.62
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3R)-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-hydroxybutanamide
CID 171530621
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
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
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
3-cyano-4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-methylbenzamide
CID 171531198
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 166562375
4-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynylamino]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide
CID 171531418
tert-butyl N-[2-cyano-4-(methylcarbamoyl)phenyl]-N-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]prop-2-ynyl]carbamate
CID 171531156
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
CID 157047363
1-[(1S,2S)-2-ethoxycyclopentyl]-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047656
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]indolizine-2-carboxamide
CID 157047476
5-chloro-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-3-carboxamide
CID 157047830

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 171530718) is 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide is CN1CC[C@@H](Nc2cccn3c(SC(F)(F)F)c(-c4noc(CNC(=O)COc5ccc(C#N)cc5)n4)cc23)[C@@H](F)C1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is MHRISCUPMCQYKX-VQTJNVASSA-N. The full InChI is InChI=1S/C27H25F4N7O3S/c1-37-10-8-20(19(28)14-37)34-21-3-2-9-38-22(21)11-18(26(38)42-27(29,30)31)25-35-24(41-36-25)13-33-23(39)15-40-17-6-4-16(12-32)5-7-17/h2-7,9,11,19-20,34H,8,10,13-15H2,1H3,(H,33,39)/t19-,20+/m0/s1.
What are the key properties of 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 603.60 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)indolizin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 171530718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).