(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

C22H26F4N6O3S — CID 171530621

IUPAC(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
SMILESC[C@@H](O)CC(=O)NCc1nc(-c2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)no1
InChIInChI=1S/C22H26F4N6O3S/c1-12(33)8-18(34)27-10-19-29-20(30-35-19)13-9-17-16(28-15-5-7-31(2)11-14(15)23)4-3-6-32(17)21(13)36-22(24,25)26/h3-4,6,9,12,14-15,28,33H,5,7-8,10-11H2,1-2H3,(H,27,34)/t12-,14+,15-/m1/s1
InChIKeyKPQUWVMJECAMFO-VHDGCEQUSA-N
MW530.55 g/mol
LogP3.44
Rot. Bonds8

About (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

(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 (PubChem CID 171530621) has the molecular formula C22H26F4N6O3S and a molecular weight of 530.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171530621
Molecular FormulaC22H26F4N6O3S
Molecular Weight530.55 g/mol
Exact Mass530.17
IUPAC Name(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
SMILESC[C@@H](O)CC(=O)NCc1nc(-c2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)no1
InChIInChI=1S/C22H26F4N6O3S/c1-12(33)8-18(34)27-10-19-29-20(30-35-19)13-9-17-16(28-15-5-7-31(2)11-14(15)23)4-3-6-32(17)21(13)36-22(24,25)26/h3-4,6,9,12,14-15,28,33H,5,7-8,10-11H2,1-2H3,(H,27,34)/t12-,14+,15-/m1/s1
InChIKeyKPQUWVMJECAMFO-VHDGCEQUSA-N
XLogP3.44
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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
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-(1-fluoropropan-2-yl)pyrrole-3-carboxamide
CID 157047950
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
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]-3-propan-2-ylimidazole-4-carboxamide
CID 166562343
1-(3-fluorocyclopentyl)-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 157047770
N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 176992346

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)CC(=O)NCc1nc(-c2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2SC(F)(F)F)no1.
What is the InChIKey of (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?
The InChIKey is KPQUWVMJECAMFO-VHDGCEQUSA-N. The full InChI is InChI=1S/C22H26F4N6O3S/c1-12(33)8-18(34)27-10-19-29-20(30-35-19)13-9-17-16(28-15-5-7-31(2)11-14(15)23)4-3-6-32(17)21(13)36-22(24,25)26/h3-4,6,9,12,14-15,28,33H,5,7-8,10-11H2,1-2H3,(H,27,34)/t12-,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171530621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).