N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide

C24H25F3N6O3 — CID 146669733

IUPACN-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cccc(-c4nc(CC(F)(F)F)no4)c3)nc2)C1
InChIInChI=1S/C24H25F3N6O3/c1-15(34)32(2)19-8-9-33(14-19)23(35)18-6-7-20(29-13-18)28-12-16-4-3-5-17(10-16)22-30-21(31-36-22)11-24(25,26)27/h3-7,10,13,19H,8-9,11-12,14H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyRACAOSHOGUXAHJ-IBGZPJMESA-N
MW502.50 g/mol
LogP3.54
Rot. Bonds7

About N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide

N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 146669733) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID146669733
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC NameN-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cccc(-c4nc(CC(F)(F)F)no4)c3)nc2)C1
InChIInChI=1S/C24H25F3N6O3/c1-15(34)32(2)19-8-9-33(14-19)23(35)18-6-7-20(29-13-18)28-12-16-4-3-5-17(10-16)22-30-21(31-36-22)11-24(25,26)27/h3-7,10,13,19H,8-9,11-12,14H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyRACAOSHOGUXAHJ-IBGZPJMESA-N
XLogP3.54
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide (CID 146669733) is N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3cccc(-c4nc(CC(F)(F)F)no4)c3)nc2)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is RACAOSHOGUXAHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-15(34)32(2)19-8-9-33(14-19)23(35)18-6-7-20(29-13-18)28-12-16-4-3-5-17(10-16)22-30-21(31-36-22)11-24(25,26)27/h3-7,10,13,19H,8-9,11-12,14H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 502.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-[6-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146669733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).