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]-5-(methoxymethyl)thiophene-2-carboxamide

C26H28F4N6O3S — CID 157048245

IUPACN-[[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]-5-(methoxymethyl)thiophene-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)s1
InChIInChI=1S/C26H28F4N6O3S/c1-35-9-8-19(17(27)12-35)32-18-4-3-5-20-16(18)10-21(36(20)14-26(28,29)30)24-33-23(39-34-24)11-31-25(37)22-7-6-15(40-22)13-38-2/h3-7,10,17,19,32H,8-9,11-14H2,1-2H3,(H,31,37)/t17-,19+/m0/s1
InChIKeyWCHLXDDXMHQNSD-PKOBYXMFSA-N
MW580.61 g/mol
LogP4.85
Rot. Bonds9

About 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]-5-(methoxymethyl)thiophene-2-carboxamide

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]-5-(methoxymethyl)thiophene-2-carboxamide (PubChem CID 157048245) has the molecular formula C26H28F4N6O3S and a molecular weight of 580.61 g/mol. Its IUPAC name is 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]-5-(methoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[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]-5-(methoxymethyl)thiophene-2-carboxamide
PubChem CID157048245
Molecular FormulaC26H28F4N6O3S
Molecular Weight580.61 g/mol
Exact Mass580.19
IUPAC NameN-[[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]-5-(methoxymethyl)thiophene-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)s1
InChIInChI=1S/C26H28F4N6O3S/c1-35-9-8-19(17(27)12-35)32-18-4-3-5-20-16(18)10-21(36(20)14-26(28,29)30)24-33-23(39-34-24)11-31-25(37)22-7-6-15(40-22)13-38-2/h3-7,10,17,19,32H,8-9,11-14H2,1-2H3,(H,31,37)/t17-,19+/m0/s1
InChIKeyWCHLXDDXMHQNSD-PKOBYXMFSA-N
XLogP4.85
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-5-(methoxymethyl)thiophene-2-carboxamide with MolForge

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Related Compounds

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]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 157048415
N-[[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazole-5-carboxamide
CID 167524938
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
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]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide
CID 157047854
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
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]-1-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
CID 157047363
1-tert-butyl-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]imidazole-4-carboxamide
CID 157047378
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]pyrazole-4-carboxamide
CID 157047253
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-[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

Frequently Asked Questions

What is the IUPAC name of 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]-5-(methoxymethyl)thiophene-2-carboxamide?
The IUPAC name of 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]-5-(methoxymethyl)thiophene-2-carboxamide (CID 157048245) is 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]-5-(methoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for 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]-5-(methoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for 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]-5-(methoxymethyl)thiophene-2-carboxamide is COCc1ccc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)s1.
What is the InChIKey of 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]-5-(methoxymethyl)thiophene-2-carboxamide?
The InChIKey is WCHLXDDXMHQNSD-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H28F4N6O3S/c1-35-9-8-19(17(27)12-35)32-18-4-3-5-20-16(18)10-21(36(20)14-26(28,29)30)24-33-23(39-34-24)11-31-25(37)22-7-6-15(40-22)13-38-2/h3-7,10,17,19,32H,8-9,11-14H2,1-2H3,(H,31,37)/t17-,19+/m0/s1.
What are the key properties of 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]-5-(methoxymethyl)thiophene-2-carboxamide?
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]-5-(methoxymethyl)thiophene-2-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-(methoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 157048245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).