N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide

C19H17F3N6O3 — CID 38026489

IUPACN-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)c2cnccn2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H17F3N6O3/c1-28-10-12(25-17(29)14-9-23-6-7-24-14)8-15(28)18-26-16(27-31-18)11-2-4-13(5-3-11)30-19(20,21)22/h2-7,9,12,15H,8,10H2,1H3,(H,25,29)/t12-,15-/m0/s1
InChIKeyKTVVDGBWMISVJH-WFASDCNBSA-N
MW434.38 g/mol
LogP2.60
Rot. Bonds5

About N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide

N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 38026489) has the molecular formula C19H17F3N6O3 and a molecular weight of 434.38 g/mol. Its IUPAC name is N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID38026489
Molecular FormulaC19H17F3N6O3
Molecular Weight434.38 g/mol
Exact Mass434.13
IUPAC NameN-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)c2cnccn2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H17F3N6O3/c1-28-10-12(25-17(29)14-9-23-6-7-24-14)8-15(28)18-26-16(27-31-18)11-2-4-13(5-3-11)30-19(20,21)22/h2-7,9,12,15H,8,10H2,1H3,(H,25,29)/t12-,15-/m0/s1
InChIKeyKTVVDGBWMISVJH-WFASDCNBSA-N
XLogP2.60
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]pyridine-2-carboxamide
CID 138549833
4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 138549840
N-methyl-4-[4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyridine-2-carboxamide
CID 142752190
5-[(6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 26745040
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 44373846
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(2-phenylethyl)acetamide
CID 75527040
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(2-methylphenyl)acetamide
CID 75527074
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(2-fluorophenyl)acetamide
CID 75527110
[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168274536
[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168280131
[6-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 168282039
2-(5-{[2-(3-Methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
CID 16192094

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide (CID 38026489) is N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide is CN1C[C@@H](NC(=O)c2cnccn2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is KTVVDGBWMISVJH-WFASDCNBSA-N. The full InChI is InChI=1S/C19H17F3N6O3/c1-28-10-12(25-17(29)14-9-23-6-7-24-14)8-15(28)18-26-16(27-31-18)11-2-4-13(5-3-11)30-19(20,21)22/h2-7,9,12,15H,8,10H2,1H3,(H,25,29)/t12-,15-/m0/s1.
What are the key properties of N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide?
N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 38026489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).